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N-({7-[(3-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
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ChemBase ID:
420028
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Molecular Formular:
C21H25N5O4
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Molecular Mass:
411.4543
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Monoisotopic Mass:
411.19065431
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1cc(O)ccc1)CC2)CNC(=O)c1oc(cc1)COC
Canonical SMILES:
COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)O
InChI:
InChI=1S/C21H25N5O4/c1-29-14-17-5-6-18(30-17)21(28)22-12-20-24-23-19-7-8-25(9-10-26(19)20)13-15-3-2-4-16(27)11-15/h2-6,11,27H,7-10,12-14H2,1H3,(H,22,28)
InChIKey:
LMOBASOLJLGHAH-UHFFFAOYSA-N
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Cite this record
CBID:420028 http://www.chembase.cn/molecule-420028.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[(3-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
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IUPAC Traditional name
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N-({7-[(3-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
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Synonyms
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N-{[7-(3-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-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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9.427456
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.8180418
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LogD (pH = 7.4)
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-0.122718744
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Log P
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0.18449655
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Molar Refractivity
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113.0695 cm3
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Polarizability
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41.870716 Å3
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Polar Surface Area
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105.65 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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2
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Log P
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-0.42
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LOG S
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-3.65
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Polar Surface Area
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105.65 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