4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase编号: 774152
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(Cc2cnccc2)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C17H21N3O4S/c1-13(11-14-3-2-8-18-12-14)20-17(22)15-4-6-16(7-5-15)25(23,24)19-9-10-21/h2-8,12-13,19,21H,9-11H2,1H3,(H,20,22)
• InChIKey: SJEVWFVFTKWKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[1-methyl-2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.8909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3086402
• LogD (pH = 7.4): 0.39666373
• Log P: 0.39920393
• 摩尔折射率: 95.0095 cm^3
• 极化性: 36.99672 Å^3
• 极化表面积: 108.39 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: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -2.12
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 7