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

• ChemBase编号: 383201
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: n1(c(nc2c1c(C(=O)NCC1N(CCC1)CC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C24H31N5O3S/c1-4-29-13-9-12-19(29)16-25-24(30)20-14-18(27-33(31,32)5-2)15-21-22(20)28(3)23(26-21)17-10-7-6-8-11-17/h6-8,10-11,14-15,19,27H,4-5,9,12-13,16H2,1-3H3,(H,25,30)
• InChIKey: DXJRDRBCYWGFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7943951
• LogD (pH = 7.4): 0.9671515
• Log P: 1.6493589
• 摩尔折射率: 140.4764 cm^3
• 极化性: 52.178898 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.33
• LOG S: -4.38
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5