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

• ChemBase编号: 398243
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(=O)c(C(=O)NC(c2c3c(ccc2)cccc3)C)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C28H33N3O3/c1-19(22-15-9-13-21-12-7-8-14-23(21)22)29-27(33)24-17-31(16-20-10-5-4-6-11-20)18-25(26(24)32)28(34)30(2)3/h7-9,12-15,17-20H,4-6,10-11,16H2,1-3H3,(H,29,33)
• InChIKey: OIYZCXMCEIIGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1332364
• LogD (pH = 7.4): 4.133237
• Log P: 4.133237
• 摩尔折射率: 134.6208 cm^3
• 极化性: 52.673817 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -7.03
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6