2-ethyl-N,4-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 425686
• 分子式: C17H22N2OS2
• 平均质量: 334.49938
• 单一同位素质量: 334.11735533
• SMILES: c1(c(nc(s1)CC)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(CCSc1ccc(cc1)C)C)C
• InChI: InChI=1S/C17H22N2OS2/c1-5-15-18-13(3)16(22-15)17(20)19(4)10-11-21-14-8-6-12(2)7-9-14/h6-9H,5,10-11H2,1-4H3
• InChIKey: GXVPAANHMSMIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-{2-[(4-methylphenyl)thio]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7010446
• LogD (pH = 7.4): 3.7011142
• Log P: 3.7011151
• 摩尔折射率: 95.6737 cm^3
• 极化性: 36.23865 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6