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

• ChemBase编号: 451566
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: n1(c2c(C(=O)NCc3cc4c(N(CC4)C)cc3)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc2c(c1)CCN2C)Cc1ccccc1)C
• InChI: InChI=1S/C28H29N5O2/c1-18-30-25-15-23(31-19(2)34)14-24(27(25)33(18)17-20-7-5-4-6-8-20)28(35)29-16-21-9-10-26-22(13-21)11-12-32(26)3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,29,35)(H,31,34)
• InChIKey: UMLKIDJHHHWEMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5594425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.276366
• LogD (pH = 7.4): 3.511206
• Log P: 3.51515
• 摩尔折射率: 140.1074 cm^3
• 极化性: 52.777924 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.92
• LOG S: -5.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6