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

• ChemBase编号: 197595
• 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)OC(C(=O)O)c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H18O7/c1-11-14-8-9-16(27-19(20(24)25)13-6-4-3-5-7-13)12(2)18(14)28-21(26)15(11)10-17(22)23/h3-9,19H,10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: CVHZXNRCSXOQSV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253505
• PubChem CID: 3739933

理论计算性质

• Acid pKa: 3.155535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65114087
• LogD (pH = 7.4): -3.3815436
• Log P: 3.3727944
• 摩尔折射率: 98.401 cm^3
• 极化性: 38.022602 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