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

• ChemBase编号: 653849
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H19ClN2O3/c1-12-3-8-15(17(22)20(12)2)18(23)21-9-10-24-16(11-21)13-4-6-14(19)7-5-13/h3-8,16H,9-11H2,1-2H3
• InChIKey: GHUIIKSGIUNYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[2-(4-chlorophenyl)morpholin-4-yl]carbonyl}-1,6-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): 1.8400474
• LogD (pH = 7.4): 1.8400477
• Log P: 1.8400477
• 摩尔折射率: 94.6131 cm^3
• 极化性: 35.481186 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2