8-{[butyl(methyl)amino]methyl}-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 210779
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(CCCC)C)oc(=O)c1
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cccc(c2oc1=O)OC)C
• InChI: InChI=1S/C25H25NO6/c1-4-5-11-26(2)14-19-20(27)10-9-16-17(13-22(28)31-24(16)19)18-12-15-7-6-8-21(30-3)23(15)32-25(18)29/h6-10,12-13,27H,4-5,11,14H2,1-3H3
• InChIKey: PBFFYGCRKQOELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[butyl(methyl)amino]methyl}-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 8-{[butyl(methyl)amino]methyl}-7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164266689
• PubChem CID: 5580186

理论计算性质

• Acid pKa: 6.4405637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4071841
• LogD (pH = 7.4): 2.321042
• Log P: 2.3431284
• 摩尔折射率: 121.5925 cm^3
• 极化性: 46.36024 Å^3
• 极化表面积: 85.3 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