3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 660341
• 分子式: C18H18Cl2N2O3
• 平均质量: 381.25312
• 单一同位素质量: 380.06944781
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H18Cl2N2O3/c1-10-7-15(23)17(11(2)21-10)18(24)22-5-6-25-16(9-22)12-3-4-13(19)14(20)8-12/h3-4,7-8,16H,5-6,9H2,1-2H3,(H,21,23)
• InChIKey: DLAKTFWGPIPAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-2,6-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.782365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6793783
• LogD (pH = 7.4): 2.6793616
• Log P: 2.6793787
• 摩尔折射率: 99.9114 cm^3
• 极化性: 37.424297 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2