2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 396119
• 分子式: C14H16F3NO4
• 平均质量: 319.2763496
• 单一同位素质量: 319.10314266
• SMILES: C(C1CN(Cc2ccc(OCC(=O)O)cc2)CCO1)(F)(F)F
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)12-8-18(5-6-21-12)7-10-1-3-11(4-2-10)22-9-13(19)20/h1-4,12H,5-9H2,(H,19,20)
• InChIKey: KFASHDVESHEVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxyacetic acid
• 别名: (4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1909308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46597865
• LogD (pH = 7.4): -1.3798579
• Log P: -0.33396292
• 摩尔折射率: 71.3433 cm^3
• 极化性: 27.200792 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.8
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6