1-[7-(acetyloxy)-4-oxo-4H-chromen-3-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188323
• 分子式: C23H18N2O6
• 平均质量: 418.39882
• 单一同位素质量: 418.11648631
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(=O)c2c(oc1)cc(OC(=O)C)cc2)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C23H18N2O6/c1-11(26)31-12-6-7-14-19(8-12)30-10-16(22(14)27)21-20-15(9-18(25-21)23(28)29)13-4-2-3-5-17(13)24-20/h2-8,10,18,21,24-25H,9H2,1H3,(H,28,29)
• InChIKey: QLPUCPGOPUIEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(acetyloxy)-4-oxo-4H-chromen-3-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[7-(acetyloxy)-4-oxochromen-3-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164244233
• PubChem CID: 3698452

理论计算性质

• Acid pKa: 1.255909
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.20682031
• LogD (pH = 7.4): -0.4490976
• Log P: -0.20312664
• 摩尔折射率: 109.3707 cm^3
• 极化性: 43.510708 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds