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

• ChemBase编号: 351098
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCC(C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-5-25-15(4)23-19-12-16(24-29(27,28)17-9-7-6-8-10-17)11-18(20(19)25)21(26)22-13-14(2)3/h6-12,14,24H,5,13H2,1-4H3,(H,22,26)
• InChIKey: OCAYQOVGBZHGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.57767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2022274
• LogD (pH = 7.4): 2.5543914
• Log P: 2.6338277
• 摩尔折射率: 113.606 cm^3
• 极化性: 45.066704 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 4.02
• LOG S: -4.89
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4