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

• ChemBase编号: 537219
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H31N5O2/c1-21(30-29(35)25-9-6-10-26(19-25)36-2)28-32-31-27-15-16-33(17-18-34(27)28)20-22-11-13-24(14-12-22)23-7-4-3-5-8-23/h3-14,19,21H,15-18,20H2,1-2H3,(H,30,35)
• InChIKey: SUOLYEGGMFNHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 3-methoxy-N-(1-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: N-{1-[7-(4-biphenylylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3709713
• LogD (pH = 7.4): 3.1369233
• Log P: 3.8527987
• 摩尔折射率: 143.3464 cm^3
• 极化性: 55.292015 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6