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

• ChemBase编号: 829782
• 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)CC1CCCCC1)C(=O)NCC)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C29H35N3O4/c1-4-30-28(34)25-17-32(16-20-8-6-5-7-9-20)18-26(27(25)33)29(35)31-19(2)21-10-11-23-15-24(36-3)13-12-22(23)14-21/h10-15,17-20H,4-9,16H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: SKQDIYMPAAIDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1086974
• LogD (pH = 7.4): 4.1086974
• Log P: 4.1086974
• 摩尔折射率: 140.9359 cm^3
• 极化性: 55.17856 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -7.88
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6