3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate

• ChemBase编号: 189668
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(CC)CC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)CC
• InChI: InChI=1S/C22H22O5/c1-4-15(5-2)22(24)27-17-9-10-18-19(12-17)25-13-20(21(18)23)26-16-8-6-7-14(3)11-16/h6-13,15H,4-5H2,1-3H3
• InChIKey: CHBVCMVARBZIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate
• IUPAC传统名: 3-(3-methylphenoxy)-4-oxochromen-7-yl 2-ethylbutanoate

登记号

• PubChem SID: 164245578
• PubChem CID: 1182988

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.479851
• LogD (pH = 7.4): 5.479851
• Log P: 5.479851
• 摩尔折射率: 102.0924 cm^3
• 极化性: 39.431778 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds