N'-(2,5-dimethylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanediamide

• ChemBase编号: 776238
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(CCNC(=O)CC(=O)Nc2c(ccc(c2)C)C)CCCO1
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC(=O)NCCN1CCCOC1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-12-4-5-13(2)14(10-12)19-16(22)11-15(21)18-6-8-20-7-3-9-24-17(20)23/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: BHBAPFAJKLMFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.185211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3000257
• LogD (pH = 7.4): 1.300025
• Log P: 1.3000257
• 摩尔折射率: 90.8767 cm^3
• 极化性: 34.05985 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.87
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6