N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 570413
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H17ClN2O2S/c1-19-8-3-6-14(16(19)21)15(20)18-7-9-22-11-12-4-2-5-13(17)10-12/h2-6,8,10H,7,9,11H2,1H3,(H,18,20)
• InChIKey: XFUZOWQLDRABDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.534782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2616234
• LogD (pH = 7.4): 2.2616234
• Log P: 2.2616234
• 摩尔折射率: 92.3277 cm^3
• 极化性: 34.885635 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.21
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6