N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 508485
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)c1occc1)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C27H29N5O3/c1-20(28-27(33)24-8-5-17-34-24)26-30-29-25-13-14-31(15-16-32(25)26)18-21-9-11-23(12-10-21)35-19-22-6-3-2-4-7-22/h2-12,17,20H,13-16,18-19H2,1H3,(H,28,33)
• InChIKey: NAAGLDJZBSAGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
• Synonyms: N-(1-{7-[4-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5595825
• LogD (pH = 7.4): 2.3192992
• Log P: 2.990293
• Molar Refractivity: 135.2137 cm^3
• Polarizability: 50.79072 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.45
• LOG S: -5.45
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8