2-{[(2-chlorophenyl)methyl]sulfanyl}-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 469622
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H18ClNO3S/c15-13-4-2-1-3-11(13)9-20-10-14(18)16-5-6-19-8-12(17)7-16/h1-4,12,17H,5-10H2
• InChIKey: FNRJRQVOQADPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-{[(2-chlorobenzyl)thio]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4065429
• LogD (pH = 7.4): 1.4065428
• Log P: 1.4065429
• 摩尔折射率: 81.2431 cm^3
• 极化性: 31.82508 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.86
• LOG S: -3.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4