6-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 603264
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(sc2c1CCCC2)CCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCc2nc3c(s2)CCCC3)CNCCOC1
• InChI: InChI=1S/C15H25N3O2S/c19-15(10-17-7-8-20-11-15)9-16-6-5-14-18-12-3-1-2-4-13(12)21-14/h16-17,19H,1-11H2
• InChIKey: FZLHZRQTSVLELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4620533
• LogD (pH = 7.4): -1.849941
• Log P: 0.6697061
• 摩尔折射率: 83.1883 cm^3
• 极化性: 32.884827 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -1.02
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5