6-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 538306
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c12c(csc1CCCC2)CNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCc2csc3c2CCCC3)CNCCOC1
• InChI: InChI=1S/C15H24N2O2S/c18-15(9-16-5-6-19-11-15)10-17-7-12-8-20-14-4-2-1-3-13(12)14/h8,16-18H,1-7,9-11H2
• InChIKey: NSXSEIHMZPFXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301642
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4285932
• LogD (pH = 7.4): -0.76546514
• Log P: 1.6072601
• 摩尔折射率: 81.4831 cm^3
• 极化性: 31.981693 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: 1.76
• LOG S: -1.49
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4