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

• ChemBase编号: 442256
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: n1(c2c(C(=O)NCC3N(CCC3)CC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C27H35N5O2/c1-5-31-13-9-12-22(31)16-28-27(34)23-14-21(30-26(33)18(2)3)15-24-25(23)32(19(4)29-24)17-20-10-7-6-8-11-20/h6-8,10-11,14-15,18,22H,5,9,12-13,16-17H2,1-4H3,(H,28,34)(H,30,33)
• InChIKey: IWKOBMFDDZMHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48624924
• LogD (pH = 7.4): 2.3952963
• Log P: 3.7272837
• 摩尔折射率: 136.9369 cm^3
• 极化性: 52.862247 Å^3
• 极化表面积: 79.26 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: 4.94
• LOG S: -5.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6