4-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 613862
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(NCc1ncc(cc1)CC)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CCc1ccc(nc1)CNS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-14-5-8-16(19-11-14)12-20-25(23,24)17-9-6-15(7-10-17)18(22)21-13(2)3/h5-11,13,20H,4,12H2,1-3H3,(H,21,22)
• InChIKey: JKRNFINEYHLHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}-N-isopropylbenzamide
• 别名: 4-({[(5-ethyl-2-pyridinyl)methyl]amino}sulfonyl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.878844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1499598
• LogD (pH = 7.4): 2.1950133
• Log P: 2.1969147
• 摩尔折射率: 97.8308 cm^3
• 极化性: 38.108883 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.43
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6