6-ethyl-1,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 365162
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(C)c(n(c1=O)C)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O2S/c1-6-10-21(12-15-9-8-14(4)24-15)19(23)16-11-13(3)17(7-2)20(5)18(16)22/h6,8-9,11H,1,7,10,12H2,2-5H3
• InChIKey: KQJKLSPVSBWGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-1,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-6-ethyl-1,5-dimethyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4506114
• LogD (pH = 7.4): 3.450612
• Log P: 3.450612
• 摩尔折射率: 100.9785 cm^3
• 极化性: 37.484516 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.3
• LOG S: -4.53
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6