6-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 649779
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H20N2O3S/c1-12-7-14(8-16(20)18-12)17(21)19(9-13-4-6-23-11-13)10-15-3-2-5-22-15/h4,6-8,11,15H,2-3,5,9-10H2,1H3,(H,18,20)
• InChIKey: JARFIXRIHBFWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2178997
• LogD (pH = 7.4): 1.2177978
• Log P: 1.2179021
• 摩尔折射率: 91.4523 cm^3
• 极化性: 34.118156 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.86
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5