2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 794119
• 分子式: C17H17Cl2NO4
• 平均质量: 370.22718
• 单一同位素质量: 369.05346339
• SMILES: c1c(=O)c(coc1CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2NO4/c1-22-17-10-24-12(7-15(17)21)8-20-4-5-23-16(9-20)11-2-3-13(18)14(19)6-11/h2-3,6-7,10,16H,4-5,8-9H2,1H3
• InChIKey: BJUKAGXBBUKACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0517337
• LogD (pH = 7.4): 3.0943496
• Log P: 3.0949209
• 摩尔折射率: 94.7106 cm^3
• 极化性: 36.153435 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.31
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4