N-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 695090
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H29N5O3/c1-37-18-27(35)33-22-15-24(29(36)30-13-11-21-17-31-25-10-6-5-9-23(21)25)28-26(16-22)32-19-34(28)14-12-20-7-3-2-4-8-20/h2-10,15-17,19,31H,11-14,18H2,1H3,(H,30,36)(H,33,35)
• InChIKey: MJYOHKXAEXBMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• 极化性: 56.51556 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 12.372307
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6757839
• LogD (pH = 7.4): 3.7451296
• Log P: 3.746116
• 摩尔折射率: 144.9784 cm^3

Provided by Chembridge

• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 3
• Log P: 4.34
• LOG S: -6.82