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N-(1-{7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
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ChemBase ID:
420019
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Molecular Formular:
C23H33N5O4
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Molecular Mass:
443.53922
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Monoisotopic Mass:
443.25325456
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C(NC(=O)C1CCOCC1)C
Canonical SMILES:
COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
InChI:
InChI=1S/C23H33N5O4/c1-16(24-23(29)18-7-12-32-13-8-18)22-26-25-21-6-9-27(10-11-28(21)22)15-17-4-5-19(30-2)20(14-17)31-3/h4-5,14,16,18H,6-13,15H2,1-3H3,(H,24,29)
InChIKey:
OZUPFMQBXVKHCC-UHFFFAOYSA-N
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Cite this record
CBID:420019 http://www.chembase.cn/molecule-420019.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
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IUPAC Traditional name
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N-(1-{7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
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Synonyms
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N-{1-[7-(3,4-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide
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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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12.871552
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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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-1.7048266
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LogD (pH = 7.4)
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0.035590325
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Log P
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0.61473334
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Molar Refractivity
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122.7536 cm3
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Polarizability
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46.67227 Å3
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Polar Surface Area
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90.74 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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-0.99
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LOG S
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-2.69
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Polar Surface Area
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90.74 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent