N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide

• ChemBase编号: 865295
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(sc(c1C)C)CCNC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-10-5-6-14(11(2)9-10)20-17(22)16(21)18-8-7-15-19-12(3)13(4)23-15/h5-6,9H,7-8H2,1-4H3,(H,18,21)(H,20,22)
• InChIKey: DGYFAUXKPRBCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 11.54283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.083633
• LogD (pH = 7.4): 3.0847583
• Log P: 3.0848026
• 摩尔折射率: 93.0124 cm^3
• 极化性: 34.536034 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 3.49
• LOG S: -4.6
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5