N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 401408
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(c(sc1CCC)CNC(=O)CC(=O)Nc1c(C)cccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-4-7-18-20-13(3)15(24-18)11-19-16(22)10-17(23)21-14-9-6-5-8-12(14)2/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,19,22)(H,21,23)
• InChIKey: CFTIESMEIOFKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-(2-methylphenyl)-N'-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.171147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9473867
• LogD (pH = 7.4): 2.9485683
• Log P: 2.9485843
• 摩尔折射率: 96.8904 cm^3
• 极化性: 36.447334 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7