2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 758717
• 分子式: C17H16Cl2N2O4
• 平均质量: 383.22594
• 单一同位素质量: 382.04871236
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O4/c1-24-15-8-20-13(7-14(15)22)17(23)21-4-5-25-16(9-21)10-2-3-11(18)12(19)6-10/h2-3,6-8,16H,4-5,9H2,1H3,(H,20,22)
• InChIKey: OFTIAODYAQYYDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1815443
• LogD (pH = 7.4): 2.17569
• Log P: 2.18162
• 摩尔折射率: 96.2228 cm^3
• 极化性: 36.333305 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3