N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 622602
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: n1c(scc1CC)CNC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C17H21N3O2S2/c1-3-12-11-24-17(19-12)10-18-15(21)8-9-16(22)20-13-6-4-5-7-14(13)23-2/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,20,22)
• InChIKey: ZTHLXRXTONXFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.971002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3689828
• LogD (pH = 7.4): 2.3691053
• Log P: 2.369108
• 摩尔折射率: 99.6585 cm^3
• 极化性: 37.816578 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8