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

• ChemBase编号: 748157
• 分子式: C16H15N3OS3
• 平均质量: 361.5048
• 单一同位素质量: 361.03772512
• SMILES: c1(nc(sc1)SC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H15N3OS3/c1-19(15(20)13-10-23-16(18-13)21-2)8-12-9-22-14(17-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
• InChIKey: PWZXPWROGWEDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylthio)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 4.1177487
• LogD (pH = 7.4): 4.117855
• Log P: 4.1178565
• 摩尔折射率: 106.3988 cm^3
• 极化性: 37.206028 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: 2.8
• LOG S: -4.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5