8-{[butyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 211686
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c1(c(=O)oc2c(c(ccc2c1C)O)CN(CCCC)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)c(c2C)c1ccc(cc1OC)OC)C
• InChI: InChI=1S/C24H29NO5/c1-6-7-12-25(3)14-19-20(26)11-10-17-15(2)22(24(27)30-23(17)19)18-9-8-16(28-4)13-21(18)29-5/h8-11,13,26H,6-7,12,14H2,1-5H3
• InChIKey: IPLPSVXDDFDWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[butyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 8-{[butyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164267596
• PubChem CID: 6217257

理论计算性质

• Acid pKa: 6.558571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.990287
• LogD (pH = 7.4): 2.990778
• Log P: 3.023041
• 摩尔折射率: 117.6063 cm^3
• 极化性: 45.406986 Å^3
• 极化表面积: 68.23 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