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

• ChemBase编号: 426919
• 分子式: C12H15N3OS3
• 平均质量: 313.462
• 单一同位素质量: 313.03772512
• SMILES: c1(nc(sc1C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C12H15N3OS3/c1-7-11(14-8(2)19-7)12(16)13-4-9-5-18-10(15-9)6-17-3/h5H,4,6H2,1-3H3,(H,13,16)
• InChIKey: XTUOSBPHCYVJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0624435
• LogD (pH = 7.4): 2.0625072
• Log P: 2.0625079
• 摩尔折射率: 80.5862 cm^3
• 极化性: 30.508934 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5