2,4-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 334168
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c(nc(o1)C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C16H21N3O2/c1-12-15(21-13(2)18-12)16(20)17-10-7-11-19(3)14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,20)
• InChIKey: QCWUFKIQDKBZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-oxazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8654616
• LogD (pH = 7.4): 1.1289654
• Log P: 1.1336141
• 摩尔折射率: 83.0352 cm^3
• 极化性: 30.786512 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.45
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6