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

• ChemBase编号: 467912
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c2c(C(=O)NCCN3C(=O)NCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCCN1CCNC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H30N6O3/c1-16(2)23(32)29-19-13-20(24(33)26-9-11-30-12-10-27-25(30)34)22-21(14-19)28-17(3)31(22)15-18-7-5-4-6-8-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,33)(H,27,34)(H,29,32)
• InChIKey: JQISWUNJILYIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.020699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6284603
• LogD (pH = 7.4): 1.8466842
• Log P: 1.8504112
• 摩尔折射率: 130.8527 cm^3
• 极化性: 49.988132 Å^3
• 极化表面积: 108.36 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: 3
• Log P: 2.84
• LOG S: -5.75
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 7