2-(2-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one

• ChemBase编号: 557451
• 分子式: C15H20ClNO3
• 平均质量: 297.7772
• 单一同位素质量: 297.11317119
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO3/c16-13-5-2-1-4-12(13)10-14(19)17-8-3-6-15(20,11-18)7-9-17/h1-2,4-5,18,20H,3,6-11H2
• InChIKey: UNUIAWWWVGDWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
• 别名: 1-[(2-chlorophenyl)acetyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9245372
• LogD (pH = 7.4): 0.9245371
• Log P: 0.92453724
• 摩尔折射率: 78.3368 cm^3
• 极化性: 30.517378 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.04
• LOG S: -2.26
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3