2-fluoro-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 574359
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(c3ccc(cc3)C)CC2)c(cc1)F)N
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C19H22FN3O3S/c1-13-2-4-15(5-3-13)23-9-8-14(12-23)11-22-19(24)17-10-16(27(21,25)26)6-7-18(17)20/h2-7,10,14H,8-9,11-12H2,1H3,(H,22,24)(H2,21,25,26)
• InChIKey: MXZHVNJGBSTEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.551684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9602908
• LogD (pH = 7.4): 2.2764847
• Log P: 2.2852314
• 摩尔折射率: 103.5164 cm^3
• 极化性: 39.12899 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.69
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5