N-[2-(cyclohex-1-en-1-yl)ethyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 712488
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCc1c(C(=O)NCCC2=CCCCC2)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C25H32N2O3/c1-4-21-24(25(29)26-15-14-19-10-6-5-7-11-19)22(28)16-18(2)27(21)17-20-12-8-9-13-23(20)30-3/h8-10,12-13,16H,4-7,11,14-15,17H2,1-3H3,(H,26,29)
• InChIKey: LQKGPVZIPMFGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.229564
• LogD (pH = 7.4): 4.2295647
• Log P: 4.2295647
• 摩尔折射率: 124.2153 cm^3
• 极化性: 46.228714 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.61
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6