2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 643910
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C20H31N3O4/c1-21(18(24)15-22-10-6-7-17(26-2)19(22)25)16-20(8-4-3-5-9-20)23-11-13-27-14-12-23/h6-7,10H,3-5,8-9,11-16H2,1-2H3
• InChIKey: NHAUDLQEAQHYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.307047
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.318176
• LogD (pH = 7.4): 0.34875867
• Log P: 0.74811715
• 摩尔折射率: 105.3582 cm^3
• 极化性: 40.24594 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.48
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6