N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 375373
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(=O)[nH]c(c(c1C)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O4/c1-13-14(2)18(19(23)21-15(13)3)20(24)22(9-10-25-4)12-16-7-6-8-17(11-16)26-5/h6-8,11H,9-10,12H2,1-5H3,(H,21,23)
• InChIKey: QXERHSTYNRIPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4531351
• LogD (pH = 7.4): 1.453086
• Log P: 1.4531361
• 摩尔折射率: 102.2376 cm^3
• 极化性: 38.68566 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7