N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 437182
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ccncc2)CCCC)c(cc1)F)N
• Canonical SMILES: CCCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1ccncc1
• InChI: InChI=1S/C17H20FN3O3S/c1-2-3-10-21(12-13-6-8-20-9-7-13)17(22)15-11-14(25(19,23)24)4-5-16(15)18/h4-9,11H,2-3,10,12H2,1H3,(H2,19,23,24)
• InChIKey: CQZDITOGRDCYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.549305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7410356
• LogD (pH = 7.4): 1.8463334
• Log P: 1.8506707
• 摩尔折射率: 93.6334 cm^3
• 极化性: 36.064137 Å^3
• 极化表面积: 93.36 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.17
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7