5-benzenesulfonamido-1-ethyl-N-[(3-methoxyphenyl)methyl]-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 413906
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCc3cc(OC)ccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H26N4O4S/c1-4-29-17(2)27-23-15-19(28-34(31,32)21-11-6-5-7-12-21)14-22(24(23)29)25(30)26-16-18-9-8-10-20(13-18)33-3/h5-15,28H,4,16H2,1-3H3,(H,26,30)
• InChIKey: GRCDCCKBZZQMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzenesulfonamido-1-ethyl-N-[(3-methoxyphenyl)methyl]-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzenesulfonamido-3-ethyl-N-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 1-ethyl-N-(3-methoxybenzyl)-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5774674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5271852
• LogD (pH = 7.4): 2.8770366
• Log P: 2.9566708
• 摩尔折射率: 130.9376 cm^3
• 极化性: 51.651325 Å^3
• 极化表面积: 102.32 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: 4.45
• LOG S: -5.42
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5