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

• ChemBase编号: 778124
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ccc(cc1)OC)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccn(c1=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C23H28N2O3/c1-24-15-6-9-21(22(24)26)23(27)25(16-14-18-7-4-3-5-8-18)17-19-10-12-20(28-2)13-11-19/h6-7,9-13,15H,3-5,8,14,16-17H2,1-2H3
• InChIKey: AFDFHQXWYORBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-1-methyl-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): 3.1103108
• LogD (pH = 7.4): 3.110311
• Log P: 3.110311
• 摩尔折射率: 112.9807 cm^3
• 极化性: 42.54285 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: 3.37
• LOG S: -4.85
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7