2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

• ChemBase编号: 526574
• 分子式: C13H19N3O3S2
• 平均质量: 329.43826
• 单一同位素质量: 329.08678348
• SMILES: C1(=O)N(CCNC(=O)Cc2nc(sc2)SCC)CCCO1
• Canonical SMILES: CCSc1nc(cs1)CC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C13H19N3O3S2/c1-2-20-12-15-10(9-21-12)8-11(17)14-4-6-16-5-3-7-19-13(16)18/h9H,2-8H2,1H3,(H,14,17)
• InChIKey: QLOXSHFURWBHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.862436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3911154
• LogD (pH = 7.4): 1.3911324
• Log P: 1.3911326
• 摩尔折射率: 82.7612 cm^3
• 极化性: 32.080647 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7