ethyl [(3,4-dimethylphenyl)carbamoyl]formate

• ChemBase编号: 78648
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: N(c1ccc(c(c1)C)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C12H15NO3/c1-4-16-12(15)11(14)13-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H,13,14)
• InChIKey: WGQGYKSFMHBSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl [(3,4-dimethylphenyl)carbamoyl]formate
• IUPAC传统名: ethyl [(3,4-dimethylphenyl)carbamoyl]formate
• 别名: ethyl 2-(3,4-dimethylanilino)-2-oxoacetate

登记号

• MDL号: MFCD00205892
• PubChem SID: 162043411
• PubChem CID: 366793

理论计算性质

• Acid pKa: 10.910381
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9334269
• LogD (pH = 7.4): 2.933301
• Log P: 2.9334285
• 摩尔折射率: 62.316 cm^3
• 极化性: 23.195644 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true