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

• ChemBase编号: 836511
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: n12c(nnc1CCN(Cc1c(c3occc3)cccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1)C)CCc1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-21(29-27(34)14-13-22-8-3-2-4-9-22)28-31-30-26-15-16-32(17-18-33(26)28)20-23-10-5-6-11-24(23)25-12-7-19-35-25/h2-12,19,21H,13-18,20H2,1H3,(H,29,34)
• InChIKey: NOVZUJCCCVECNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: N-[1-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• 别名: N-(1-{7-[2-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.231422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1820266
• LogD (pH = 7.4): 2.9211524
• Log P: 3.4954505
• 摩尔折射率: 137.9265 cm^3
• 极化性: 53.539886 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.46
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8