N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 737407
• 分子式: C12H15N3OS3
• 平均质量: 313.462
• 单一同位素质量: 313.03772512
• SMILES: c1(nc(sc1)SC)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H15N3OS3/c1-8-10(19-7-13-8)4-5-15(2)11(16)9-6-18-12(14-9)17-3/h6-7H,4-5H2,1-3H3
• InChIKey: OWISVDYWLAOOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5637574
• LogD (pH = 7.4): 2.564081
• Log P: 2.5640852
• 摩尔折射率: 81.0604 cm^3
• 极化性: 30.59682 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5