{4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 364468
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c12-11(13,14)9-1-2-15-10(16-9)17-3-4-19-7-8(5-17)6-18/h1-2,8,18H,3-7H2
• InChIKey: BBJXFLKCWRIAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2449733
• LogD (pH = 7.4): 1.2454416
• Log P: 1.2454475
• 摩尔折射率: 62.6228 cm^3
• 极化性: 22.675821 Å^3
• 极化表面积: 58.48 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: 0.97
• LOG S: -2.07
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3