N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 865040
• 分子式: C18H21ClN2O2S
• 平均质量: 364.88954
• 单一同位素质量: 364.1012266
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O2S/c1-12-10-15(18(23)21-13(12)2)17(22)20-8-5-9-24-11-14-6-3-4-7-16(14)19/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: AJMMZQJTCQHOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{3-[(2-chlorobenzyl)thio]propyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003519
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6992471
• LogD (pH = 7.4): 2.6991527
• Log P: 2.6992486
• 摩尔折射率: 102.2435 cm^3
• 极化性: 38.564503 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 7