5-methoxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 331349
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-24-16-12-19-14(11-15(16)22)17(23)20-13-18(5-3-2-4-6-18)21-7-9-25-10-8-21/h11-12H,2-10,13H2,1H3,(H,19,22)(H,20,23)
• InChIKey: PXQJDZWZNXDFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.289236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48992506
• LogD (pH = 7.4): 0.62773585
• Log P: 0.707298
• 摩尔折射率: 96.3566 cm^3
• 极化性: 36.574776 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.45
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5