N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 745399
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N(C)C
• InChI: InChI=1S/C25H31N3O4/c1-27(2)25(31)21-17-28(15-19-11-7-8-12-22(19)32-3)16-20(23(21)29)24(30)26-14-13-18-9-5-4-6-10-18/h7-9,11-12,16-17H,4-6,10,13-15H2,1-3H3,(H,26,30)
• InChIKey: RDEGXUIIXUZBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.284837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5305488
• LogD (pH = 7.4): 2.5305493
• Log P: 2.5305493
• 摩尔折射率: 125.743 cm^3
• 极化性: 47.43901 Å^3
• 极化表面积: 78.95 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: 1.2
• LOG S: -6.03
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7