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

• ChemBase编号: 520858
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)CC=C
• InChI: InChI=1S/C29H35N3O4/c1-4-17-32(18-5-2)29(35)25-21-31(19-23-13-9-10-14-26(23)36-3)20-24(27(25)33)28(34)30-16-15-22-11-7-6-8-12-22/h4-5,9-11,13-14,20-21H,1-2,6-8,12,15-19H2,3H3,(H,30,34)
• InChIKey: OEXYVOCSNOMSRY-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]-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-N3,N3-bis(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-N'-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.36575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.993048
• LogD (pH = 7.4): 3.993049
• Log P: 3.993049
• 摩尔折射率: 144.0684 cm^3
• 极化性: 54.318832 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.65
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 11