{4-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 661936
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: C(=O)(N1CC(COCC1)CO)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: OCC1COCCN(C1)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO4/c19-16-3-1-15(2-4-16)18(5-8-23-9-6-18)17(22)20-7-10-24-13-14(11-20)12-21/h1-4,14,21H,5-13H2
• InChIKey: BRNNKWDATHDPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[4-(4-fluorophenyl)oxane-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81577283
• LogD (pH = 7.4): 0.8157732
• Log P: 0.8157732
• 摩尔折射率: 87.7466 cm^3
• 极化性: 33.90309 Å^3
• 极化表面积: 59.0 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: 0.92
• LOG S: -2.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3