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N-(3-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
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ChemBase ID:
420032
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Molecular Formular:
C26H35N5O5
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Molecular Mass:
497.5866
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Monoisotopic Mass:
497.26381925
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C(NC(=O)c1occc1)CC(C)C
Canonical SMILES:
COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C)OC
InChI:
InChI=1S/C26H35N5O5/c1-17(2)13-20(27-26(32)21-7-6-12-36-21)25-29-28-24-8-9-30(10-11-31(24)25)16-19-22(34-4)14-18(33-3)15-23(19)35-5/h6-7,12,14-15,17,20H,8-11,13,16H2,1-5H3,(H,27,32)
InChIKey:
LKRBDZXXQZZJGC-UHFFFAOYSA-N
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Cite this record
CBID:420032 http://www.chembase.cn/molecule-420032.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
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IUPAC Traditional name
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N-(3-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
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Synonyms
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N-{3-methyl-1-[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}-2-furamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.983332
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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0.69560665
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LogD (pH = 7.4)
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2.0591962
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Log P
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2.2045875
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Molar Refractivity
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137.2011 cm3
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Polarizability
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51.80459 Å3
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Polar Surface Area
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103.88 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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H Acceptors
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9
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H Donor
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1
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Log P
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2.22
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LOG S
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-4.51
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Polar Surface Area
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103.88 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent