methyl 4-methyl-2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}pentanoate

• ChemBase编号: 189321
• 分子式: C22H30O5
• 平均质量: 374.4706
• 单一同位素质量: 374.20932406
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)OC)CC(C)C)CCC(C)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)CCC(C)C)CC(C)C
• InChI: InChI=1S/C22H30O5/c1-13(2)7-9-18-15(5)17-10-8-16(12-19(17)27-21(18)23)26-20(11-14(3)4)22(24)25-6/h8,10,12-14,20H,7,9,11H2,1-6H3
• InChIKey: SCFBNWNMNCWQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}pentanoate
• IUPAC传统名: methyl 4-methyl-2-{[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxy}pentanoate

登记号

• PubChem SID: 164245231
• PubChem CID: 4297270

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.38811
• LogD (pH = 7.4): 5.38811
• Log P: 5.38811
• 摩尔折射率: 104.0237 cm^3
• 极化性: 41.078354 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds