2-[(4-chlorophenyl)sulfanyl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 579791
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: N1(C(=O)CSc2ccc(Cl)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClNO3S/c15-12-1-3-13(4-2-12)20-10-14(18)16-5-6-19-9-11(7-16)8-17/h1-4,11,17H,5-10H2
• InChIKey: IEKWQYWIKDQCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1577499
• LogD (pH = 7.4): 1.1577499
• Log P: 1.1577499
• 摩尔折射率: 81.3937 cm^3
• 极化性: 31.803242 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: 2.11
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4