1-ethyl-N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 793850
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)cc(n(c1=O)CC)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H26N2O3/c1-6-12-22(14-17-10-8-9-11-18(17)26-5)20(24)19-15(3)13-16(4)23(7-2)21(19)25/h6,8-11,13H,1,7,12,14H2,2-5H3
• InChIKey: OUOQSDDMTQOLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-ethyl-N-(2-methoxybenzyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5684836
• LogD (pH = 7.4): 2.568484
• Log P: 2.568484
• 摩尔折射率: 105.7201 cm^3
• 极化性: 39.588165 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.45
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7