7-(3,3-dimethyl-2-oxobutoxy)-6-hexyl-4-phenyl-2H-chromen-2-one

• ChemBase编号: 196589
• 分子式: C27H32O4
• 平均质量: 420.54058
• 单一同位素质量: 420.2300595
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCCCCC)OCC(=O)C(C)(C)C)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCC(=O)C(C)(C)C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H32O4/c1-5-6-7-9-14-20-15-22-21(19-12-10-8-11-13-19)16-26(29)31-24(22)17-23(20)30-18-25(28)27(2,3)4/h8,10-13,15-17H,5-7,9,14,18H2,1-4H3
• InChIKey: WIVYFQCTFZTIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,3-dimethyl-2-oxobutoxy)-6-hexyl-4-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-(3,3-dimethyl-2-oxobutoxy)-6-hexyl-4-phenylchromen-2-one

登记号

• PubChem SID: 164252499
• PubChem CID: 1801260

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.402297
• LogD (pH = 7.4): 7.402297
• Log P: 7.402297
• 摩尔折射率: 132.9488 cm^3
• 极化性: 48.060055 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 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