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

• ChemBase编号: 430704
• 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)NCC
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C25H31N3O4/c1-3-26-24(30)20-16-28(15-19-11-7-8-12-22(19)32-2)17-21(23(20)29)25(31)27-14-13-18-9-5-4-6-10-18/h7-9,11-12,16-17H,3-6,10,13-15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: UNXVSGXWJGUFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.865886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6636808
• LogD (pH = 7.4): 2.6636813
• Log P: 2.6636813
• 摩尔折射率: 125.5949 cm^3
• 极化性: 47.43901 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -6.88
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7