N-[(2-ethoxyphenyl)methyl]-N,1-diethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 562952
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1c(C)cc(n(c1=O)CC)C)CC
• InChI: InChI=1S/C21H28N2O3/c1-6-22(14-17-11-9-10-12-18(17)26-8-3)20(24)19-15(4)13-16(5)23(7-2)21(19)25/h9-13H,6-8,14H2,1-5H3
• InChIKey: XSNVHLZZAUFCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N,1-diethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N,1-diethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-ethoxybenzyl)-N,1-diethyl-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): 2.55085
• LogD (pH = 7.4): 2.5508502
• Log P: 2.5508502
• 摩尔折射率: 106.0546 cm^3
• 极化性: 39.82879 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: 3.41
• LOG S: -4.71
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7