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

• ChemBase编号: 217585
• 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)OC)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C26H29NO6/c1-17-21-9-8-20(31-3)14-23(21)33-25(29)22(17)15-24(28)27-16-26(10-12-32-13-11-26)18-4-6-19(30-2)7-5-18/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,28)
• InChIKey: MWANINOBKZPLON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273495
• PubChem CID: 16407584

理论计算性质

• Acid pKa: 14.699261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.637614
• LogD (pH = 7.4): 2.6376143
• Log P: 2.6376143
• 摩尔折射率: 123.886 cm^3
• 极化性: 48.081333 Å^3
• 极化表面积: 83.09 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