6-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 685812
• 分子式: C13H23N3O2S2
• 平均质量: 317.47062
• 单一同位素质量: 317.12316899
• SMILES: n1c(scc1CCNCC1(O)CNCCOC1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H23N3O2S2/c1-19-7-12-16-11(6-20-12)2-3-14-8-13(17)9-15-4-5-18-10-13/h6,14-15,17H,2-5,7-10H2,1H3
• InChIKey: FGSZFOHHUYMQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.3022585
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.086422
• LogD (pH = 7.4): -2.4363794
• Log P: -0.04395868
• 摩尔折射率: 83.2635 cm^3
• 极化性: 33.158928 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 3
• Log P: -0.05
• LOG S: 0.08
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 7