4-[2,4-bis(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 406246
• 分子式: C14H13F6NO3
• 平均质量: 357.2483392
• 单一同位素质量: 357.0799626
• SMILES: C(=O)(N1CC(O)COCC1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H13F6NO3/c15-13(16,17)8-1-2-10(11(5-8)14(18,19)20)12(23)21-3-4-24-7-9(22)6-21/h1-2,5,9,22H,3-4,6-7H2
• InChIKey: LRHNEEFFAIUQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-bis(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2,4-bis(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 4-[2,4-bis(trifluoromethyl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1780996
• LogD (pH = 7.4): 2.1780996
• Log P: 2.1780999
• 摩尔折射率: 71.9142 cm^3
• 极化性: 25.818695 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: 1.47
• LOG S: -3.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3