1-(cyclohexylmethyl)-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 623732
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(=O)c(C(=O)NC(c2cc3c(cc(cc3)OC)cc2)C)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)C
• InChI: InChI=1S/C29H35N3O4/c1-19(21-10-11-23-15-24(36-4)13-12-22(23)14-21)30-28(34)25-17-32(16-20-8-6-5-7-9-20)18-26(27(25)33)29(35)31(2)3/h10-15,17-20H,5-9,16H2,1-4H3,(H,30,34)
• InChIKey: WCTMSVBWSIDUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N'-[1-(6-methoxy-2-naphthyl)ethyl]-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.172536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9755654
• LogD (pH = 7.4): 3.9755657
• Log P: 3.9755657
• 摩尔折射率: 141.084 cm^3
• 极化性: 55.17856 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.98
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6