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

• ChemBase编号: 188380
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(=O)c2c(oc1)cc(cc2)C)C(=O)O.C(=O)(O)C
• Canonical SMILES: Cc1ccc2c(c1)occ(c2=O)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O.CC(=O)O
• InChI: InChI=1S/C22H18N2O4.C2H4O2/c1-11-6-7-13-18(8-11)28-10-15(21(13)25)20-19-14(9-17(24-20)22(26)27)12-4-2-3-5-16(12)23-19;1-2(3)4/h2-8,10,17,20,23-24H,9H2,1H3,(H,26,27);1H3,(H,3,4)
• InChIKey: BKHBFFWUZAVZPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244290
• PubChem CID: 52993596

理论计算性质

• Acid pKa: 1.4302012
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7079755
• LogD (pH = 7.4): 0.46883145
• Log P: 0.7112678
• 摩尔折射率: 103.2795 cm^3
• 极化性: 40.836433 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Rare Derivatives of Natural Compounds