3-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 500861
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-13-10-14(2)21-19(23)18(13)20(24)22-8-9-26-17(12-22)11-15-4-6-16(25-3)7-5-15/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: KODLWNMXVSFKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[2-(4-methoxybenzyl)-4-morpholinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.03391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3866765
• LogD (pH = 7.4): 1.3865888
• Log P: 1.3866782
• 摩尔折射率: 100.4118 cm^3
• 极化性: 37.96356 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.05
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3