2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 674312
• 分子式: C18H20Cl2N2O2
• 平均质量: 367.2696
• 单一同位素质量: 366.09018325
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H20Cl2N2O2/c1-11-8-21-16(12(2)18(11)23)9-22-5-6-24-17(10-22)13-3-4-14(19)15(20)7-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3,(H,21,23)
• InChIKey: GNDYTZLZISKPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4758112
• LogD (pH = 7.4): 3.698857
• Log P: 3.702591
• 摩尔折射率: 98.3871 cm^3
• 极化性: 37.68993 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.72
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3