N-(butan-2-yl)-5-chloro-4,6-dimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 786252
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: c1(C(=O)N(Cc2cscc2)C(CC)C)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: CCC(N(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1cscc1)C
• InChI: InChI=1S/C17H21ClN2O2S/c1-5-10(2)20(8-13-6-7-23-9-13)17(22)14-11(3)15(18)12(4)19-16(14)21/h6-7,9-10H,5,8H2,1-4H3,(H,19,21)
• InChIKey: FCENCIWINVIRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-chloro-4,6-dimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(sec-butyl)-5-chloro-4,6-dimethyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6718445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9993389
• LogD (pH = 7.4): 2.997314
• Log P: 2.9993653
• 摩尔折射率: 95.9623 cm^3
• 极化性: 35.98828 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.65
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5