{4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 640183
• 分子式: C14H15ClF3NO3
• 平均质量: 337.7220096
• 单一同位素质量: 337.06925569
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3NO3/c15-12-2-1-10(14(16,17)18)5-11(12)13(21)19-3-4-22-8-9(6-19)7-20/h1-2,5,9,20H,3-4,6-8H2
• InChIKey: VSRGLZURBMRCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8983147
• LogD (pH = 7.4): 1.8983148
• Log P: 1.8983148
• 摩尔折射率: 75.6325 cm^3
• 极化性: 28.043604 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3