2-(2-fluoro-5-methoxyphenyl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 383898
• 分子式: C20H24FN3O3S
• 平均质量: 405.4862632
• 单一同位素质量: 405.15224086
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C)F
• InChI: InChI=1S/C20H24FN3O3S/c1-12(2)23-28(25,26)15-7-9-19-18(11-15)22-20(24(19)13(3)4)16-10-14(27-5)6-8-17(16)21/h6-13,23H,1-5H3
• InChIKey: YJOWENRRMMYGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-N,1-diisopropyl-1,3-benzodiazole-5-sulfonamide
• 别名: 2-(2-fluoro-5-methoxyphenyl)-N,1-diisopropyl-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.856021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8677433
• LogD (pH = 7.4): 3.8680885
• Log P: 3.8694537
• 摩尔折射率: 117.0358 cm^3
• 极化性: 43.332714 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.99
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5