N-[2-(2,3-dimethoxyphenyl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 532943
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2cc(CC)[nH]c(=O)c2)cccc1OC
• InChI: InChI=1S/C18H22N2O4/c1-4-14-10-13(11-16(21)20-14)18(22)19-9-8-12-6-5-7-15(23-2)17(12)24-3/h5-7,10-11H,4,8-9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: YLUSRXSWNARVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2910341
• LogD (pH = 7.4): 1.2909247
• Log P: 1.2910361
• 摩尔折射率: 93.4005 cm^3
• 极化性: 34.996387 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7