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

• ChemBase编号: 821194
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(NC(=O)CNC(=O)CC(=O)Nc2ccc(cc2)C)nccs1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C15H16N4O3S/c1-10-2-4-11(5-3-10)18-13(21)8-12(20)17-9-14(22)19-15-16-6-7-23-15/h2-7H,8-9H2,1H3,(H,17,20)(H,18,21)(H,16,19,22)
• InChIKey: MSGPMTNNPXBXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanediamide
• 别名: N-(4-methylphenyl)-N'-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 10.599751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2886631
• LogD (pH = 7.4): 1.2884074
• Log P: 1.2886674
• 摩尔折射率: 88.0688 cm^3
• 极化性: 32.374104 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.68
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6