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

• ChemBase编号: 860736
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(scc1CC)CNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-3-12-10-22-16(18-12)9-17-14(20)8-15(21)19-13-7-5-4-6-11(13)2/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)(H,19,21)
• InChIKey: LEXHMAWSXVSOGM-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-methylphenyl)propanediamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.911072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3215528
• LogD (pH = 7.4): 2.321675
• Log P: 2.321678
• 摩尔折射率: 87.3916 cm^3
• 极化性: 32.855404 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.63
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6