N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 337416
• 分子式: C14H19N3OS3
• 平均质量: 341.51516
• 单一同位素质量: 341.06902524
• SMILES: n1c(c(sc1C)CNC(=O)Cc1nc(sc1)SCC)CC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C14H19N3OS3/c1-4-11-12(21-9(3)16-11)7-15-13(18)6-10-8-20-14(17-10)19-5-2/h8H,4-7H2,1-3H3,(H,15,18)
• InChIKey: ZSDRWKRDXJLIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.628813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.10716
• LogD (pH = 7.4): 3.1085265
• Log P: 3.1085439
• 摩尔折射率: 89.2151 cm^3
• 极化性: 34.37127 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7