1-(cyclohexylmethyl)-N3,N3,N5-trimethyl-N5-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 439166
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(C(=O)N(C)C)cn(c1)CC1CCCCC1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)CCOc1ccc(cc1)C
• InChI: InChI=1S/C26H35N3O4/c1-19-10-12-21(13-11-19)33-15-14-28(4)26(32)23-18-29(16-20-8-6-5-7-9-20)17-22(24(23)30)25(31)27(2)3/h10-13,17-18,20H,5-9,14-16H2,1-4H3
• InChIKey: JMFCBUYXKCWUHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3838587
• LogD (pH = 7.4): 3.3838592
• Log P: 3.3838592
• 摩尔折射率: 129.6293 cm^3
• 极化性: 49.44904 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.36
• LOG S: -5.59
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 8