2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 195668
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C17H18O5/c1-10(2)6-7-21-12-4-5-13-11(3)14(9-16(18)19)17(20)22-15(13)8-12/h4-6,8H,7,9H2,1-3H3,(H,18,19)
• InChIKey: HFWTWLVOTCMZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid

登记号

• PubChem SID: 164251578
• PubChem CID: 907202

理论计算性质

• Acid pKa: 3.4595253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7756556
• LogD (pH = 7.4): -0.58087647
• Log P: 2.8062065
• 摩尔折射率: 82.0355 cm^3
• 极化性: 31.39344 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