2-methoxy-6-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol

• ChemBase编号: 635954
• 分子式: C13H14F3NO4
• 平均质量: 305.2497696
• 单一同位素质量: 305.08749259
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4/c1-20-9-4-2-3-8(11(9)18)12(19)17-5-6-21-10(7-17)13(14,15)16/h2-4,10,18H,5-7H2,1H3
• InChIKey: VJXPAGMUMSIFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol
• IUPAC传统名: 2-methoxy-6-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol
• 别名: 2-methoxy-6-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.712642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2561004
• LogD (pH = 7.4): 2.2358902
• Log P: 2.2563646
• 摩尔折射率: 67.5687 cm^3
• 极化性: 25.01919 Å^3
• 极化表面积: 59.0 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: 1.36
• LOG S: -2.59
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3