3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 692272
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-4-17-13(2)11-16(19(24)22(17)3)20(25)23-9-10-26-18(12-23)14-5-7-15(21)8-6-14/h5-8,11,18H,4,9-10,12H2,1-3H3
• InChIKey: VUXBMRDGIPZJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-{[2-(4-chlorophenyl)morpholin-4-yl]carbonyl}-6-ethyl-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6059308
• LogD (pH = 7.4): 2.6059313
• Log P: 2.6059313
• 摩尔折射率: 103.4191 cm^3
• 极化性: 39.15294 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3