2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

• ChemBase编号: 74560
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: O1C2=C(C(c3cc(c(cc3)OC)OC)C(=C1N)C#N)C(=O)CCC2
• Canonical SMILES: N#CC1=C(N)OC2=C(C1c1ccc(c(c1)OC)OC)C(=O)CCC2
• InChI: InChI=1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3
• InChIKey: CSSXJVCMPZLGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• 别名: 2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro2H-chromene-3-carbonitrile

登记号

• MDL号: MFCD00245039
• PubChem SID: 162039479
• PubChem CID: 2737667

理论计算性质

• Acid pKa: 19.41059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5565882
• LogD (pH = 7.4): 1.5567052
• Log P: 1.5567067
• 摩尔折射率: 98.9423 cm^3
• 极化性: 33.605713 Å^3
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true