2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-2-phenylacetic acid

• ChemBase编号: 191401
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)O)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H20O5/c1-3-7-15-12-18(22)26-19-13(2)17(11-10-16(15)19)25-20(21(23)24)14-8-5-4-6-9-14/h4-6,8-12,20H,3,7H2,1-2H3,(H,23,24)
• InChIKey: WQVWXMFLRNVCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-2-phenylacetic acid
• IUPAC传统名: [(8-methyl-2-oxo-4-propylchromen-7-yl)oxy](phenyl)acetic acid

登记号

• PubChem SID: 164247311
• PubChem CID: 2936304

理论计算性质

• Acid pKa: 3.3474803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6043484
• LogD (pH = 7.4): 1.3264517
• Log P: 4.7420545
• 摩尔折射率: 96.9795 cm^3
• 极化性: 37.449486 Å^3
• 极化表面积: 72.83 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