4-({[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid

• ChemBase编号: 195837
• 分子式: C21H18O7
• 平均质量: 382.36342
• 单一同位素质量: 382.10525292
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)O)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H18O7/c1-11-15-7-8-17(27-10-13-3-5-14(6-4-13)20(24)25)12(2)19(15)28-21(26)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WFUFKDJUNYTJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid
• IUPAC传统名: 4-({[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)benzoic acid

登记号

• PubChem SID: 164251747
• PubChem CID: 1799498

理论计算性质

• Acid pKa: 3.4804146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0076089925
• LogD (pH = 7.4): -3.1201825
• Log P: 3.3404377
• 摩尔折射率: 99.8273 cm^3
• 极化性: 37.995853 Å^3
• 极化表面积: 110.13 Å^2
• 可自由旋转的化学键: 6
• 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