methyl 2-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 197107
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCCC)C)CC(=O)OC
• Canonical SMILES: CCCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C18H22O5/c1-5-6-9-22-15-8-7-13-11(2)14(10-16(19)21-4)18(20)23-17(13)12(15)3/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: BJGHKKCLGVDUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7-butoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164253017
• PubChem CID: 1750382

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4281747
• LogD (pH = 7.4): 3.4281747
• Log P: 3.4281747
• 摩尔折射率: 86.6012 cm^3
• 极化性: 33.650375 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