N-[cyclopropyl(pyridin-2-yl)methyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 503958
• 分子式: C17H18FN3O3S
• 平均质量: 363.4065232
• 单一同位素质量: 363.10529067
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(C2CC2)c2ncccc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(c1ccccn1)C1CC1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H18FN3O3S/c1-21(16(11-5-6-11)15-4-2-3-9-20-15)17(22)13-10-12(25(19,23)24)7-8-14(13)18/h2-4,7-11,16H,5-6H2,1H3,(H2,19,23,24)
• InChIKey: BVBQJGMERFNHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[cyclopropyl(pyridin-2-yl)methyl]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5867158
• LogD (pH = 7.4): 1.597879
• Log P: 1.600777
• 摩尔折射率: 90.9249 cm^3
• 极化性: 35.35257 Å^3
• 极化表面积: 93.36 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: -0.17
• LOG S: -1.71
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5