N-cyclohexyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 671534
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC2CCCCC2)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C27H37N3O4/c1-20-8-10-23(11-9-20)34-19-24-26(27(32)28-22-6-4-3-5-7-22)25(31)18-21(2)30(24)13-12-29-14-16-33-17-15-29/h8-11,18,22H,3-7,12-17,19H2,1-2H3,(H,28,32)
• InChIKey: MMZARFZBJUWAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-cyclohexyl-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.169131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.895694
• LogD (pH = 7.4): 3.4504206
• Log P: 3.4649992
• 摩尔折射率: 136.2951 cm^3
• 极化性: 51.568825 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.98
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8