N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 828047
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2S/c1-13-3-2-4-17(22)20(13)11-9-16(21)19-10-12-23-15-7-5-14(18)6-8-15/h2-8H,9-12H2,1H3,(H,19,21)
• InChIKey: KGKBHXHCJRAVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3486373
• LogD (pH = 7.4): 2.3486373
• Log P: 2.3486373
• 摩尔折射率: 98.1199 cm^3
• 极化性: 36.705532 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.28
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7