ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate

• ChemBase编号: 83151
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: O1C(=C(C(c2ccc(cc2)N2CCOCC2)C(=C1C)C(=O)OCC)C#N)N
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C(C1c1ccc(cc1)N1CCOCC1)C#N)N
• InChI: InChI=1S/C20H23N3O4/c1-3-26-20(24)17-13(2)27-19(22)16(12-21)18(17)14-4-6-15(7-5-14)23-8-10-25-11-9-23/h4-7,18H,3,8-11,22H2,1-2H3
• InChIKey: SJGQKMUIJVQXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate
• IUPAC传统名: ethyl 6-amino-5-cyano-2-methyl-4-[4-(morpholin-4-yl)phenyl]-4H-pyran-3-carboxylate
• 别名: ethyl 6-amino-5-cyano-2-methyl-4-(4-morpholinophenyl)-4H-pyran-3-carboxylate

登记号

• CAS号: 368870-01-3
• MDL号: MFCD03407312
• PubChem SID: 162070270
• PubChem CID: 2779719

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8530258
• LogD (pH = 7.4): 1.8532361
• Log P: 1.8532388
• 摩尔折射率: 112.7379 cm^3
• 极化性: 38.45901 Å^3
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 90%