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

• ChemBase编号: 599311
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(c(sc1C)CNC(=O)CC(=O)Nc1ccc(cc1)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-4-14-15(23-12(3)19-14)10-18-16(21)9-17(22)20-13-7-5-11(2)6-8-13/h5-8H,4,9-10H2,1-3H3,(H,18,21)(H,20,22)
• InChIKey: FXQQUSIBYBVDSB-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]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.198974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.502649
• LogD (pH = 7.4): 2.5039976
• Log P: 2.5040154
• 摩尔折射率: 92.2894 cm^3
• 极化性: 34.609657 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: 2.41
• LOG S: -3.68
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6