6-{[(thiophen-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 556436
• 分子式: C11H18N2O2S
• 平均质量: 242.33782
• 单一同位素质量: 242.10889883
• SMILES: C1(O)(CNCCOC1)CNCc1sccc1
• Canonical SMILES: OC1(CNCc2cccs2)CNCCOC1
• InChI: InChI=1S/C11H18N2O2S/c14-11(7-12-3-4-15-9-11)8-13-6-10-2-1-5-16-10/h1-2,5,12-14H,3-4,6-9H2
• InChIKey: XDZMUAWPRUAWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(thiophen-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(thiophen-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(2-thienylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.646956
• LogD (pH = 7.4): -2.0045307
• Log P: 0.15500592
• 摩尔折射率: 63.8469 cm^3
• 极化性: 25.519104 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 0.08
• LOG S: 0.58
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4