N-[2-(3-methoxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 500555
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C18H22N2O3/c1-12-10-16(18(22)20(3)13(12)2)17(21)19-9-8-14-6-5-7-15(11-14)23-4/h5-7,10-11H,8-9H2,1-4H3,(H,19,21)
• InChIKey: SOBSPGJZLBFFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.280711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5454113
• LogD (pH = 7.4): 1.5454116
• Log P: 1.5454116
• 摩尔折射率: 91.6671 cm^3
• 极化性: 34.306858 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: 1.75
• LOG S: -2.99
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5