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

• ChemBase编号: 687604
• 分子式: C16H26N2O2S2
• 平均质量: 342.51984
• 单一同位素质量: 342.14357008
• SMILES: C(=O)(Cc1nc(sc1)SCC)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C16H26N2O2S2/c1-5-18(13-7-8-20-16(3,4)10-13)14(19)9-12-11-22-15(17-12)21-6-2/h11,13H,5-10H2,1-4H3
• InChIKey: NMGSCCGKGVNROO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8766725
• LogD (pH = 7.4): 2.8766894
• Log P: 2.8766897
• 摩尔折射率: 93.1287 cm^3
• 极化性: 36.305885 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6