methyl 2-{4-methyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}acetate

• ChemBase编号: 194585
• 分子式: C17H18O6
• 平均质量: 318.32122
• 单一同位素质量: 318.1103383
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)C)C
• InChI: InChI=1S/C17H18O6/c1-9-13-6-5-12(22-11(3)10(2)18)7-15(13)23-17(20)14(9)8-16(19)21-4/h5-7,11H,8H2,1-4H3
• InChIKey: BKTAZUXBSBVSGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250495
• PubChem CID: 4639881

理论计算性质

• Acid pKa: 18.155725
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9672275
• LogD (pH = 7.4): 1.9672275
• Log P: 1.9672275
• 摩尔折射率: 81.816 cm^3
• 极化性: 31.995825 Å^3
• 极化表面积: 78.9 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