methyl 2-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 195344
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCCC)CC(=O)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C17H20O5/c1-4-5-8-21-12-6-7-13-11(2)14(10-16(18)20-3)17(19)22-15(13)9-12/h6-7,9H,4-5,8,10H2,1-3H3
• InChIKey: YEYGRERVEUNNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7-butoxy-4-methyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164251254
• PubChem CID: 1748778

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9147534
• LogD (pH = 7.4): 2.9147534
• Log P: 2.9147534
• 摩尔折射率: 81.56 cm^3
• 极化性: 31.887213 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds