4-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 369502
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: C(c1cc(Oc2cc(CN3CC(O)COCC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: OC1COCCN(C1)Cc1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO3/c20-19(21,22)15-4-2-6-18(10-15)26-17-5-1-3-14(9-17)11-23-7-8-25-13-16(24)12-23/h1-6,9-10,16,24H,7-8,11-13H2
• InChIKey: VKIKIYMLKYTJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)-1,4-oxazepan-6-ol
• 别名: 4-{3-[3-(trifluoromethyl)phenoxy]benzyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.09733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4125085
• LogD (pH = 7.4): 3.0661213
• Log P: 3.4439428
• 摩尔折射率: 91.8522 cm^3
• 极化性: 34.84737 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.9
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5