3-[4,8-dimethyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]propanoic acid

• ChemBase编号: 197639
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C)C
• InChI: InChI=1S/C17H20O5/c1-9(2)21-14-7-5-12-10(3)13(6-8-15(18)19)17(20)22-16(12)11(14)4/h5,7,9H,6,8H2,1-4H3,(H,18,19)
• InChIKey: VGWQUEVLBRNYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4,8-dimethyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]propanoic acid
• IUPAC传统名: 3-(7-isopropoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoic acid

登记号

• PubChem SID: 164253549
• PubChem CID: 907558

理论计算性质

• Acid pKa: 3.798608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4727935
• LogD (pH = 7.4): -0.08668784
• Log P: 3.1763334
• 摩尔折射率: 81.7269 cm^3
• 极化性: 31.566261 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 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