2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 225841
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C26H29NO6/c1-16-20-8-9-22(28)17(2)24(20)33-25(30)21(16)14-23(29)27-15-26(10-12-32-13-11-26)18-4-6-19(31-3)7-5-18/h4-9,28H,10-15H2,1-3H3,(H,27,29)
• InChIKey: AZUFCYJBGFBWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164281751
• PubChem CID: 71753609

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0043058
• LogD (pH = 7.4): 2.9433696
• Log P: 3.0051415
• 摩尔折射率: 124.4449 cm^3
• 极化性: 47.936687 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 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