1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 668247
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1(c2c(C(=O)N(CC3NC(=O)CC3)C(C)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)C(C)C
• InChI: InChI=1S/C28H35N5O3/c1-17(2)27(35)31-22-13-23(28(36)32(18(3)4)16-21-11-12-25(34)30-21)26-24(14-22)29-19(5)33(26)15-20-9-7-6-8-10-20/h6-10,13-14,17-18,21H,11-12,15-16H2,1-5H3,(H,30,34)(H,31,35)
• InChIKey: PDRZJLDQBKHAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N-isopropyl-2-methyl-6-(2-methylpropanamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-N-isopropyl-2-methyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9784648
• LogD (pH = 7.4): 3.1884153
• Log P: 3.1919587
• 摩尔折射率: 140.9812 cm^3
• 极化性: 54.373516 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.28
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6