1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 472514
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CC(O)COCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H19NO4S/c1-18-12-3-2-4-13(7-12)20-10-14(17)15-5-6-19-9-11(16)8-15/h2-4,7,11,16H,5-6,8-10H2,1H3
• InChIKey: HQSCFWSOUSTXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 4-{[(3-methoxyphenyl)thio]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40201524
• LogD (pH = 7.4): 0.40201515
• Log P: 0.40201524
• 摩尔折射率: 78.1649 cm^3
• 极化性: 30.605274 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.19
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4