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

• ChemBase编号: 316485
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCc3cc(OC)ccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-4-30-18(2)28-24-17-20(29-35(32,33)22-11-6-5-7-12-22)16-23(25(24)30)26(31)27-14-13-19-9-8-10-21(15-19)34-3/h5-12,15-17,29H,4,13-14H2,1-3H3,(H,27,31)
• InChIKey: OTPXZIVKIVDOSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5776677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8134208
• LogD (pH = 7.4): 3.1655533
• Log P: 3.2449925
• 摩尔折射率: 135.6926 cm^3
• 极化性: 53.494427 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.58
• LOG S: -5.86
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6