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

• ChemBase编号: 733376
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(scc1CNC(=O)CC(=O)Nc1ccc(cc1)C)N
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1csc(n1)N
• InChI: InChI=1S/C14H16N4O2S/c1-9-2-4-10(5-3-9)17-13(20)6-12(19)16-7-11-8-21-14(15)18-11/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,19)(H,17,20)
• InChIKey: MXAQKOFZJWXTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.062335
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3222512
• LogD (pH = 7.4): 1.3529931
• Log P: 1.3534013
• 摩尔折射率: 82.4977 cm^3
• 极化性: 30.414251 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.0
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5