N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(3-methoxyphenyl)sulfanyl]-N-methylacetamide

• ChemBase编号: 431395
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CSc1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)SCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H22N2O2S2/c1-11(17-12(2)23-13(3)18-17)19(4)16(20)10-22-15-8-6-7-14(9-15)21-5/h6-9,11H,10H2,1-5H3
• InChIKey: IKCBSVKGEMMFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(3-methoxyphenyl)sulfanyl]-N-methylacetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(3-methoxyphenyl)sulfanyl]-N-methylacetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(3-methoxyphenyl)thio]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.787012
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0499933
• LogD (pH = 7.4): 3.0532367
• Log P: 3.0532782
• 摩尔折射率: 96.4176 cm^3
• 极化性: 37.20213 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: 2.96
• LOG S: -4.28
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6