5-ethanesulfonamido-N-(2-hydroxy-2-phenylethyl)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 431019
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: n1(c(nc2c1c(C(=O)N(CC(c1ccccc1)O)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC(c1ccccc1)O)C)C)c1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-4-35(33,34)28-20-15-21(26(32)29(2)17-23(31)18-11-7-5-8-12-18)24-22(16-20)27-25(30(24)3)19-13-9-6-10-14-19/h5-16,23,28,31H,4,17H2,1-3H3
• InChIKey: BNCRPLSSOLQISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-N-(2-hydroxy-2-phenylethyl)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-N-(2-hydroxy-2-phenylethyl)-N,3-dimethyl-2-phenyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-N-(2-hydroxy-2-phenylethyl)-N,1-dimethyl-2-phenyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.462752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6958497
• LogD (pH = 7.4): 2.748812
• Log P: 2.7822173
• 摩尔折射率: 145.9693 cm^3
• 极化性: 54.223392 Å^3
• 极化表面积: 104.53 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: 3.51
• LOG S: -5.53
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6