methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

• ChemBase编号: 249927
• 分子式: C17H15FN2O5
• 平均质量: 346.3098032
• 单一同位素质量: 346.09649981
• SMILES: C1(=C(OC(=C([C@@H]1c1ccc(cc1)F)C#N)N)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CC(=O)OC)OC(=C([C@@H]1c1ccc(cc1)F)C#N)N
• InChI: InChI=1S/C17H15FN2O5/c1-23-13(21)7-12-15(17(22)24-2)14(11(8-19)16(20)25-12)9-3-5-10(18)6-4-9/h3-6,14H,7,20H2,1-2H3/t14-/m0/s1
• InChIKey: GYUMIZSTRSSNSY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• IUPAC传统名: methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• 别名: methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

登记号

• MDL号: MFCD01605388
• PubChem SID: 164305837
• PubChem CID: 3156394

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2534937
• LogD (pH = 7.4): 1.2536693
• Log P: 1.2536715
• 摩尔折射率: 95.5071 cm^3
• 极化性: 32.386124 Å^3
• 极化表面积: 111.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%