3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 319617
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCn1c(=O)cccc1C)N
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O4S/c1-13-3-2-4-17(22)20(13)12-10-16(21)19-11-9-14-5-7-15(8-6-14)25(18,23)24/h2-8H,9-12H2,1H3,(H,19,21)(H2,18,23,24)
• InChIKey: YEUDLLGZYGZFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.223807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19349797
• LogD (pH = 7.4): 0.19292846
• Log P: 0.19350527
• 摩尔折射率: 97.7895 cm^3
• 极化性: 37.101227 Å^3
• 极化表面积: 109.57 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: -0.28
• LOG S: -2.92
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 7