N'-(2,5-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide

• ChemBase编号: 471016
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C(=O)(N(C(c1nocc1)C)C)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)N(C(c1nocc1)C)C)OC
• InChI: InChI=1S/C17H21N3O5/c1-11(13-7-8-25-19-13)20(2)17(22)10-16(21)18-14-9-12(23-3)5-6-15(14)24-4/h5-9,11H,10H2,1-4H3,(H,18,21)
• InChIKey: WJGKQLLRLLKJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide
• 别名: N'-(2,5-dimethoxyphenyl)-N-(1-isoxazol-3-ylethyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 11.942322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.167506
• LogD (pH = 7.4): 1.1674944
• Log P: 1.1675062
• 摩尔折射率: 91.8334 cm^3
• 极化性: 34.477127 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.16
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7