2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

• ChemBase编号: 74610
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: O1C2=C(C(c3c[nH]c4c3cccc4)C(=C1N)C#N)C(=O)CC(C2)(C)C
• Canonical SMILES: N#CC1=C(N)OC2=C(C1c1c[nH]c3c1cccc3)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C20H19N3O2/c1-20(2)7-15(24)18-16(8-20)25-19(22)12(9-21)17(18)13-10-23-14-6-4-3-5-11(13)14/h3-6,10,17,23H,7-8,22H2,1-2H3
• InChIKey: OQTNBNUQCHYJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• 别名: 2-Amino-4-indol-3-yl-7,7-dimethyl-5-oxo-4,6,7,8-tetrahydro2H-chromene-3-carbonitrile

登记号

• MDL号: MFCD00245042
• PubChem SID: 162039529
• PubChem CID: 2737732

理论计算性质

• Acid pKa: 14.994897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5577593
• LogD (pH = 7.4): 2.5578759
• Log P: 2.5578775
• 摩尔折射率: 106.1261 cm^3
• 极化性: 37.43325 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true