N-[2-(4-fluorophenyl)ethyl]-2-(6-hydroxy-1,4-oxazepan-4-yl)acetamide

• ChemBase编号: 597997
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: N1(CC(=O)NCCc2ccc(F)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O3/c16-13-3-1-12(2-4-13)5-6-17-15(20)10-18-7-8-21-11-14(19)9-18/h1-4,14,19H,5-11H2,(H,17,20)
• InChIKey: SFGJQVOXFIQIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-(6-hydroxy-1,4-oxazepan-4-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(6-hydroxy-1,4-oxazepan-4-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(6-hydroxy-1,4-oxazepan-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.014668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7636762
• LogD (pH = 7.4): 0.3243589
• Log P: 0.3918871
• 摩尔折射率: 77.4126 cm^3
• 极化性: 29.926394 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5