2-phenyl-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 192375
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18O5/c1-11-12(2)20(23)25-17-13(3)16(10-9-15(11)17)24-18(19(21)22)14-7-5-4-6-8-14/h4-10,18H,1-3H3,(H,21,22)
• InChIKey: KQIOIIZICLVPHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248285
• PubChem CID: 3691963

理论计算性质

• Acid pKa: 3.346683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1100018
• LogD (pH = 7.4): 0.83268106
• Log P: 4.2484674
• 摩尔折射率: 92.1346 cm^3
• 极化性: 35.610783 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds