4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl 2-methylpropanoate

• ChemBase编号: 189148
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c12c(c(OC(=O)C(C)C)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(ccc2c1oc(=O)cc2C)OC(=O)C(C)C
• InChI: InChI=1S/C17H18O5/c1-5-12(18)15-13(21-17(20)9(2)3)7-6-11-10(4)8-14(19)22-16(11)15/h6-9H,5H2,1-4H3
• InChIKey: BSACYHXFVGDVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl 2-methylpropanoate
• IUPAC传统名: 4-methyl-2-oxo-8-propanoylchromen-7-yl 2-methylpropanoate

登记号

• PubChem SID: 164245058
• PubChem CID: 807961

理论计算性质

• Acid pKa: 15.3553095
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1917207
• LogD (pH = 7.4): 3.1917207
• Log P: 3.1917207
• 摩尔折射率: 81.1941 cm^3
• 极化性: 31.251436 Å^3
• 极化表面积: 69.67 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