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

• ChemBase编号: 318821
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)CC(=C)C
• InChI: InChI=1S/C29H37N3O4/c1-5-32(17-21(2)3)29(35)25-20-31(18-23-13-9-10-14-26(23)36-4)19-24(27(25)33)28(34)30-16-15-22-11-7-6-8-12-22/h9-11,13-14,19-20H,2,5-8,12,15-18H2,1,3-4H3,(H,30,34)
• InChIKey: UKKATPRBMORMIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8619673
• LogD (pH = 7.4): 3.8619683
• Log P: 3.8619683
• 摩尔折射率: 143.9363 cm^3
• 极化性: 54.559994 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.58
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9