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

• ChemBase编号: 220286
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C26H29NO6/c1-17-21-8-5-19(28)15-23(21)33-25(30)22(17)9-10-24(29)27-16-26(11-13-32-14-12-26)18-3-6-20(31-2)7-4-18/h3-8,15,28H,9-14,16H2,1-2H3,(H,27,29)
• InChIKey: YRTYYICUFZRZQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276196
• PubChem CID: 17572108

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.934007
• LogD (pH = 7.4): 2.7849205
• Log P: 2.9362888
• 摩尔折射率: 124.0047 cm^3
• 极化性: 48.01068 Å^3
• 极化表面积: 94.09 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