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

• ChemBase编号: 435294
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(c2c(C(=O)NCCCN3C(=O)CCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCCCN1CCCC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C27H33N5O3/c1-18(2)26(34)30-21-15-22(27(35)28-12-8-14-31-13-7-11-24(31)33)25-23(16-21)29-19(3)32(25)17-20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3,(H,28,35)(H,30,34)
• InChIKey: MCMYTKDWJCFAFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.299775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.196454
• LogD (pH = 7.4): 2.4150338
• Log P: 2.4187684
• 摩尔折射率: 137.009 cm^3
• 极化性: 52.531773 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.08
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8