N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylphenyl)(thiophen-2-yl)methyl]ethanediamide

• ChemBase编号: 452714
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(noc(c1)C)NC(=O)C(=O)NC(c1sccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(c1cccs1)NC(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C18H17N3O3S/c1-11-5-3-6-13(9-11)16(14-7-4-8-25-14)20-18(23)17(22)19-15-10-12(2)24-21-15/h3-10,16H,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: ADJUQHOYOCUEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylphenyl)(thiophen-2-yl)methyl]ethanediamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylphenyl)(thiophen-2-yl)methyl]ethanediamide
• 别名: N-(5-methylisoxazol-3-yl)-N'-[(3-methylphenyl)(2-thienyl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.213473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.680856
• LogD (pH = 7.4): 3.6802351
• Log P: 3.680864
• 摩尔折射率: 97.1665 cm^3
• 极化性: 35.654934 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5