2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 219407
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C25H27NO7/c1-15-19(24(30)33-21-12-17(27)11-20(28)23(15)21)13-22(29)26-14-25(7-9-32-10-8-25)16-3-5-18(31-2)6-4-16/h3-6,11-12,27-28H,7-10,13-14H2,1-2H3,(H,26,29)
• InChIKey: AWACBKZISYUTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164275317
• PubChem CID: 16409310

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1827393
• LogD (pH = 7.4): 1.8800125
• Log P: 2.188155
• 摩尔折射率: 121.3846 cm^3
• 极化性: 46.802696 Å^3
• 极化表面积: 114.32 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