4-({[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid

• ChemBase编号: 196843
• 分子式: C21H18O7
• 平均质量: 382.36342
• 单一同位素质量: 382.10525292
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)O)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H18O7/c1-12-16-7-6-15(27-11-13-2-4-14(5-3-13)20(24)25)10-18(16)28-21(26)17(12)8-9-19(22)23/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IYTOIFHTZSYTAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252753
• PubChem CID: 1749751

理论计算性质

• Acid pKa: 3.5088837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.023586042
• LogD (pH = 7.4): -3.1747704
• Log P: 3.271585
• 摩尔折射率: 99.3871 cm^3
• 极化性: 38.06798 Å^3
• 极化表面积: 110.13 Å^2
• 可自由旋转的化学键: 7
• 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