2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 527280
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: c1(nc2c(c(C(=O)NCCc3c[nH]c4c3cccc4)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1c[nH]c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C29H29N5O2/c1-3-27(35)32-21-16-23(29(36)30-14-13-20-18-31-24-12-8-7-11-22(20)24)28-25(17-21)33-26(34(28)2)15-19-9-5-4-6-10-19/h4-12,16-18,31H,3,13-15H2,1-2H3,(H,30,36)(H,32,35)
• InChIKey: CUZJEJITRWBVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4253645
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.456761
• LogD (pH = 7.4): 4.563481
• Log P: 4.5650434
• 摩尔折射率: 142.9469 cm^3
• 极化性: 55.845284 Å^3
• 极化表面积: 91.81 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: 4
• 质子供体: 3
• Log P: 4.95
• LOG S: -7.89
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 7