6-hexyl-4-phenyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 188778
• 分子式: C31H34O6
• 平均质量: 502.59806
• 单一同位素质量: 502.23553881
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCCCCC)OCc1cc(c(c(c1)OC)OC)OC)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cc(OC)c(c(c1)OC)OC)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C31H34O6/c1-5-6-7-9-14-23-17-25-24(22-12-10-8-11-13-22)18-30(32)37-27(25)19-26(23)36-20-21-15-28(33-2)31(35-4)29(16-21)34-3/h8,10-13,15-19H,5-7,9,14,20H2,1-4H3
• InChIKey: JVSOARLHXWOBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hexyl-4-phenyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 6-hexyl-4-phenyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164244688
• PubChem CID: 1789000

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.046611
• LogD (pH = 7.4): 7.046611
• Log P: 7.046611
• 摩尔折射率: 153.6129 cm^3
• 极化性: 55.916847 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 12
• 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