6-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 688710
• 分子式: C15H23ClN2O2S
• 平均质量: 330.87332
• 单一同位素质量: 330.11687667
• SMILES: C1(O)(CNCCOC1)CNCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C15H23ClN2O2S/c16-14-3-1-2-13(8-14)9-21-7-5-18-11-15(19)10-17-4-6-20-12-15/h1-3,8,17-19H,4-7,9-12H2
• InChIKey: LULWWIQJXFBJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-[({2-[(3-chlorobenzyl)thio]ethyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.303023
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6416757
• LogD (pH = 7.4): -1.0967622
• Log P: 1.5347604
• 摩尔折射率: 88.9369 cm^3
• 极化性: 35.46501 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -1.26
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7