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

• ChemBase编号: 74561
• 分子式: C21H18N2O2
• 平均质量: 330.37982
• 单一同位素质量: 330.13682783
• SMILES: O1C2=C(C(c3ccc4ccccc4c3)C(=C1N)C#N)C(=O)CC(C2)C
• Canonical SMILES: N#CC1=C(N)OC2=C(C1c1ccc3c(c1)cccc3)C(=O)CC(C2)C
• InChI: InChI=1S/C21H18N2O2/c1-12-8-17(24)20-18(9-12)25-21(23)16(11-22)19(20)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,12,19H,8-9,23H2,1H3
• InChIKey: WDPHEUAANZONJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00245074
• PubChem SID: 162039480
• PubChem CID: 2737669

理论计算性质

• Acid pKa: 19.990984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1484268
• LogD (pH = 7.4): 3.1485436
• Log P: 3.148545
• 摩尔折射率: 107.0147 cm^3
• 极化性: 37.908222 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true