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

• ChemBase编号: 670579
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: C(=O)(N(C(c1nccs1)C)C)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N(C(c1nccs1)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-4-6-13(7-5-11)18-14(20)10-15(21)19(3)12(2)16-17-8-9-22-16/h4-9,12H,10H2,1-3H3,(H,18,20)
• InChIKey: KCOOTRXCSXFYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.146578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.282045
• LogD (pH = 7.4): 2.2822092
• Log P: 2.282212
• 摩尔折射率: 87.5638 cm^3
• 极化性: 32.936577 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.5
• LOG S: -2.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5