4-[6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromen-2-yl]butanoic acid

• ChemBase编号: 223104
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(c2c(=O)c3c(oc2CCCC(=O)O)cc(c(c3)CC)O)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1nc2c(n1C)cccc2)CCCC(=O)O
• InChI: InChI=1S/C23H22N2O5/c1-3-13-11-14-19(12-17(13)26)30-18(9-6-10-20(27)28)21(22(14)29)23-24-15-7-4-5-8-16(15)25(23)2/h4-5,7-8,11-12,26H,3,6,9-10H2,1-2H3,(H,27,28)
• InChIKey: KODPITQHKXKVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromen-2-yl]butanoic acid
• IUPAC传统名: 4-[6-ethyl-7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-4-oxochromen-2-yl]butanoic acid

登记号

• PubChem SID: 164279014
• PubChem CID: 16433130

理论计算性质

• Acid pKa: 3.6572673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2924066
• LogD (pH = 7.4): 0.06429843
• Log P: 4.0289454
• 摩尔折射率: 111.8582 cm^3
• 极化性: 43.439503 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds