1-cyclohexyl-N5-cyclopropyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 368134
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)C
• InChI: InChI=1S/C26H33N3O4/c1-18-8-12-21(13-9-18)33-15-14-28(2)26(32)23-17-29(20-6-4-3-5-7-20)16-22(24(23)30)25(31)27-19-10-11-19/h8-9,12-13,16-17,19-20H,3-7,10-11,14-15H2,1-2H3,(H,27,31)
• InChIKey: OBRPDUTXHJCFII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3107343
• LogD (pH = 7.4): 3.3107347
• Log P: 3.3107347
• 摩尔折射率: 127.213 cm^3
• 极化性: 48.724037 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.16
• LOG S: -6.7
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8