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编号: 508485
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5595825
• LogD (pH = 7.4): 2.3192992
• Log P: 2.990293
• 摩尔折射率: 135.2137 cm^3
• 极化性: 50.79072 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.45
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8