N-[(3,4-dimethoxyphenyl)methyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 225578
• 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)OCC(=C)C)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)ccc1OC
• InChI: InChI=1S/C26H29NO6/c1-16(2)15-32-19-7-8-20-17(3)21(26(29)33-23(20)13-19)9-11-25(28)27-14-18-6-10-22(30-4)24(12-18)31-5/h6-8,10,12-13H,1,9,11,14-15H2,2-5H3,(H,27,28)
• InChIKey: VISVFMXAPXLVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164281488
• PubChem CID: 71753363

理论计算性质

• Acid pKa: 14.874506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6900039
• LogD (pH = 7.4): 3.690004
• Log P: 3.690004
• 摩尔折射率: 125.2209 cm^3
• 极化性: 48.546127 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 10
• 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