4-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenol

• ChemBase编号: 533444
• 分子式: C13H16F3NO3
• 平均质量: 291.2662496
• 单一同位素质量: 291.10822804
• SMILES: C(C1CN(Cc2c(ccc(c2)O)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1CN1CCOC(C1)C(F)(F)F)O
• InChI: InChI=1S/C13H16F3NO3/c1-19-11-3-2-10(18)6-9(11)7-17-4-5-20-12(8-17)13(14,15)16/h2-3,6,12,18H,4-5,7-8H2,1H3
• InChIKey: JLTQEOFJSACFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenol
• 别名: 4-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.831733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1336231
• LogD (pH = 7.4): 2.2464983
• Log P: 2.2497687
• 摩尔折射率: 67.2396 cm^3
• 极化性: 25.363686 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -0.92
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4