N-[(3-ethoxyphenyl)methyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 459838
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)c(n(c1=O)C)CC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H28N2O4/c1-5-19-15(3)12-18(20(25)22(19)4)21(26)23(10-11-24)14-16-8-7-9-17(13-16)27-6-2/h7-9,12-13,24H,5-6,10-11,14H2,1-4H3
• InChIKey: KDSZQMQPCGLLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(3-ethoxybenzyl)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6696544
• LogD (pH = 7.4): 1.6696547
• Log P: 1.6696547
• 摩尔折射率: 107.3737 cm^3
• 极化性: 40.452873 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 8