4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 674809
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H23N3O3S2/c1-22-14-16-12(8-23-14)13(19)18-6-7-21-11-15(20,10-18)9-17-4-2-3-5-17/h8,20H,2-7,9-11H2,1H3
• InChIKey: IAUJSPNUVVTWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0637507
• LogD (pH = 7.4): -0.46177128
• Log P: 1.1277238
• 摩尔折射率: 92.4851 cm^3
• 极化性: 35.743668 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4