N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 377664
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H18N2O3S/c1-10-8-11(2)18(15(19)9-10)17-16(20)14-6-5-13(22-14)12-4-3-7-21-12/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,20)
• InChIKey: MKRDFOITDMAMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.201265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1136823
• LogD (pH = 7.4): 2.1136222
• Log P: 2.113683
• 摩尔折射率: 87.1351 cm^3
• 极化性: 32.093853 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.73
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3