N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 456780
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)18-10-9-17(19(24)21(18)4)20(25)22(11-12-23)13-16-8-6-5-7-15(16)3/h5-10,14,23H,11-13H2,1-4H3
• InChIKey: MEHCPPSUBBWQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-isopropyl-1-methyl-N-[(2-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-6-isopropyl-1-methyl-N-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1055508
• LogD (pH = 7.4): 2.105551
• Log P: 2.105551
• 摩尔折射率: 101.3927 cm^3
• 极化性: 37.854214 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6