7-amino-4b,10a-dihydroxy-8-methyl-4bH,5H,10H,10aH,11H-indeno[1,2-b]quinoxalin-11-one

• ChemBase编号: 121917
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: C12(C(Nc3c(N1)cc(c(c3)N)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: Cc1cc2NC3(O)C(=O)c4c(C3(Nc2cc1N)O)cccc4
• InChI: InChI=1S/C16H15N3O3/c1-8-6-12-13(7-11(8)17)18-15(21)10-5-3-2-4-9(10)14(20)16(15,22)19-12/h2-7,18-19,21-22H,17H2,1H3
• InChIKey: WBQVAYIIQIIEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4b,10a-dihydroxy-8-methyl-4bH,5H,10H,10aH,11H-indeno[1,2-b]quinoxalin-11-one
• IUPAC传统名: 7-amino-4b,10a-dihydroxy-8-methyl-5H,10H-indeno[1,2-b]quinoxalin-11-one
• 别名: 7-amino-4b,10a-dihydroxy-8-methyl-10,10a-dihydro-4bH-indeno[1,2-b]quinoxalin-11(5H)-one

登记号

• PubChem SID: 162216270
• PubChem CID: 2906565

理论计算性质

• Acid pKa: 9.79397
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 1.113828
• LogD (pH = 7.4): 1.4504008
• Log P: 1.4597667
• 摩尔折射率: 85.0997 cm^3
• 极化性: 30.471914 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true