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

• ChemBase编号: 694054
• 分子式: C23H25N5O3S2
• 平均质量: 483.6063
• 单一同位素质量: 483.13988169
• SMILES: n1(c(nc2c1c(C(=O)N(C(c1nccs1)C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(c1nccs1)C)C)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O3S2/c1-5-33(30,31)26-17-13-18(23(29)27(3)15(2)22-24-11-12-32-22)20-19(14-17)25-21(28(20)4)16-9-7-6-8-10-16/h6-15,26H,5H2,1-4H3
• InChIKey: NQBWFRWBGAHGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6278384
• LogD (pH = 7.4): 2.679814
• Log P: 2.7132757
• 摩尔折射率: 139.0361 cm^3
• 极化性: 51.386803 Å^3
• 极化表面积: 97.19 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.18
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5