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

• ChemBase编号: 747176
• 分子式: C17H22N2OS2
• 平均质量: 334.49938
• 单一同位素质量: 334.11735533
• SMILES: c1(nc(sc1)CCC)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H22N2OS2/c1-4-5-16-18-15(12-22-16)17(20)19(3)10-11-21-14-8-6-13(2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: BAPDGXDVIRUNJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.267722
• LogD (pH = 7.4): 4.2677245
• Log P: 4.2677245
• 摩尔折射率: 95.5271 cm^3
• 极化性: 36.317604 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7