ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate

• ChemBase编号: 83147
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: O1C(=C(C(c2ccccc2)C(=C1C)C(=O)OCC)C#N)N
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C(C1c1ccccc1)C#N)N
• InChI: InChI=1S/C16H16N2O3/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14H,3,18H2,1-2H3
• InChIKey: XTMWVOYEFHWDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
• IUPAC传统名: ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
• 别名: ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate

登记号

• CAS号: 72568-47-9
• MDL号: MFCD00416304
• PubChem SID: 162070266
• PubChem CID: 2779708

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9635085
• LogD (pH = 7.4): 1.963693
• Log P: 1.9636954
• 摩尔折射率: 89.2348 cm^3
• 极化性: 29.972075 Å^3
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true