5-acetamido-2-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 325991
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c2c(C(=O)NCCCN3C(=O)CCC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H30N6O3/c1-3-22-29-21-14-19(28-17(2)32)13-20(24(21)31(22)16-18-7-4-9-26-15-18)25(34)27-10-6-12-30-11-5-8-23(30)33/h4,7,9,13-15H,3,5-6,8,10-12,16H2,1-2H3,(H,27,34)(H,28,32)
• InChIKey: OQJBGDKARBOPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1-(3-pyridinylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31220636
• LogD (pH = 7.4): 0.652574
• Log P: 0.6581096
• 摩尔折射率: 130.2776 cm^3
• 极化性: 49.79654 Å^3
• 极化表面积: 109.22 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.72
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 8