3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl propanoate

• ChemBase编号: 186493
• 分子式: C17H20O4
• 平均质量: 288.3383
• 单一同位素质量: 288.13615912
• SMILES: c1(c2c(oc(=O)c1CC)cc(c(c2)CC)OC(=O)CC)C
• Canonical SMILES: CCC(=O)Oc1cc2oc(=O)c(c(c2cc1CC)C)CC
• InChI: InChI=1S/C17H20O4/c1-5-11-8-13-10(4)12(6-2)17(19)21-15(13)9-14(11)20-16(18)7-3/h8-9H,5-7H2,1-4H3
• InChIKey: OTMPXEKQUNSDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl propanoate
• IUPAC传统名: 3,6-diethyl-4-methyl-2-oxochromen-7-yl propanoate

登记号

• PubChem SID: 164242403
• PubChem CID: 879571

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.18866
• LogD (pH = 7.4): 4.18866
• Log P: 4.18866
• 摩尔折射率: 80.1902 cm^3
• 极化性: 31.096708 Å^3
• 极化表面积: 52.6 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