3-(pyridin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 715025
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1ccncc1)N
• Canonical SMILES: O=C(CCc1ccncc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O3S/c17-23(21,22)15-4-1-13(2-5-15)9-12-19-16(20)6-3-14-7-10-18-11-8-14/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,19,20)(H2,17,21,22)
• InChIKey: KBYPCTJWQITKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-(pyridin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.223806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7572159
• LogD (pH = 7.4): 0.8714711
• Log P: 0.8737889
• 摩尔折射率: 88.0541 cm^3
• 极化性: 34.724117 Å^3
• 极化表面积: 102.15 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: 2
• Log P: -0.14
• LOG S: -1.52
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7