5-ethanesulfonamido-N,1-dimethyl-2-phenyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 825424
• 分子式: C24H26N4O3S2
• 平均质量: 482.61824
• 单一同位素质量: 482.14463271
• SMILES: n1(c(nc2c1c(C(=O)N(C(c1sccc1)C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(c1cccs1)C)C)C)c1ccccc1
• InChI: InChI=1S/C24H26N4O3S2/c1-5-33(30,31)26-18-14-19(24(29)27(3)16(2)21-12-9-13-32-21)22-20(15-18)25-23(28(22)4)17-10-7-6-8-11-17/h6-16,26H,5H2,1-4H3
• InChIKey: VVQSAHMIEUKIBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.461817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6565278
• LogD (pH = 7.4): 3.7085564
• Log P: 3.7420087
• 摩尔折射率: 141.3155 cm^3
• 极化性: 52.25622 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.63
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5