6-[({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 345327
• 分子式: C14H21ClN2O2S
• 平均质量: 316.84674
• 单一同位素质量: 316.1012266
• SMILES: C1(O)(CNCCOC1)CNCCSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C14H21ClN2O2S/c15-12-1-3-13(4-2-12)20-8-6-17-10-14(18)9-16-5-7-19-11-14/h1-4,16-18H,5-11H2
• InChIKey: YQWYATSFYSHAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({2-[(4-chlorophenyl)thio]ethyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302162
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7304125
• LogD (pH = 7.4): -1.0716974
• Log P: 1.2919487
• 摩尔折射率: 84.2003 cm^3
• 极化性: 33.608704 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -1.13
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6