{4-[(2-chloro-6-fluorophenyl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 613037
• 分子式: C13H17ClFNO2
• 平均质量: 273.7309832
• 单一同位素质量: 273.09318469
• SMILES: c1(CN2CC(COCC2)CO)c(F)cccc1Cl
• Canonical SMILES: OCC1COCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H17ClFNO2/c14-12-2-1-3-13(15)11(12)7-16-4-5-18-9-10(6-16)8-17/h1-3,10,17H,4-9H2
• InChIKey: OUPCLNTYWZASDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72205776
• LogD (pH = 7.4): 1.7493489
• Log P: 1.8065726
• 摩尔折射率: 69.5461 cm^3
• 极化性: 26.914366 Å^3
• 极化表面积: 32.7 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: 1.71
• LOG S: -1.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3