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

• ChemBase编号: 763352
• 分子式: C15H20ClNO3S
• 平均质量: 329.8422
• 单一同位素质量: 329.08524219
• SMILES: N1(C(=O)CSc2ccc(Cl)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO3S/c16-12-2-4-13(5-3-12)21-10-14(19)17-8-1-6-15(20,11-18)7-9-17/h2-5,18,20H,1,6-11H2
• InChIKey: DOOGUBZEAWZBEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0816555
• LogD (pH = 7.4): 1.0816554
• Log P: 1.0816555
• 摩尔折射率: 86.0203 cm^3
• 极化性: 33.565994 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4