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

• ChemBase编号: 500304
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c1-20-6-2-3-12(16(20)22)17(23)21-7-8-24-15(10-21)11-4-5-13(18)14(19)9-11/h2-6,9,15H,7-8,10H2,1H3
• InChIKey: WYCLSFFBTDKYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2420194
• LogD (pH = 7.4): 2.2420197
• Log P: 2.2420197
• 摩尔折射率: 93.5988 cm^3
• 极化性: 35.5947 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: 1.45
• LOG S: -3.12
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2