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

• ChemBase编号: 420894
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)CC
• InChI: InChI=1S/C27H35N3O4/c1-4-30(5-2)27(33)23-19-29(17-21-13-9-10-14-24(21)34-3)18-22(25(23)31)26(32)28-16-15-20-11-7-6-8-12-20/h9-11,13-14,18-19H,4-8,12,15-17H2,1-3H3,(H,28,32)
• InChIKey: BBSXTOQWTMNVIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2441647
• LogD (pH = 7.4): 3.2441652
• Log P: 3.2441652
• 摩尔折射率: 135.2402 cm^3
• 极化性: 51.119396 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -6.11
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7