2-(4-chloro-2-methylphenoxy)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 661470
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C14H18ClNO4/c1-10-6-11(15)2-3-13(10)20-9-14(18)16-4-5-19-8-12(17)7-16/h2-3,6,12,17H,4-5,7-9H2,1H3
• InChIKey: DOPHBXWPJFTDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-[(4-chloro-2-methylphenoxy)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.077378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2025981
• LogD (pH = 7.4): 1.202598
• Log P: 1.2025981
• 摩尔折射率: 75.1044 cm^3
• 极化性: 29.392097 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: 1.27
• LOG S: -2.47
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3