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

• ChemBase编号: 599946
• 分子式: C12H14F3NO4
• 平均质量: 293.2390696
• 单一同位素质量: 293.08749259
• SMILES: C(C1CN(Cc2cc(=O)c(co2)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1coc(cc1=O)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO4/c1-18-10-7-20-8(4-9(10)17)5-16-2-3-19-11(6-16)12(13,14)15/h4,7,11H,2-3,5-6H2,1H3
• InChIKey: DITKRMNUDHDENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-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): 1.1028641
• LogD (pH = 7.4): 1.117268
• Log P: 1.1174548
• 摩尔折射率: 65.9385 cm^3
• 极化性: 24.106968 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: 0.88
• LOG S: -1.08
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4