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

• ChemBase编号: 224828
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)ccc1OC
• InChI: InChI=1S/C27H31NO6/c1-17(2)16-33-20-7-8-21-18(3)22(27(30)34-24(21)15-20)9-11-26(29)28-13-12-19-6-10-23(31-4)25(14-19)32-5/h6-8,10,14-15H,1,9,11-13,16H2,2-5H3,(H,28,29)
• InChIKey: YZPTVULMEDHIFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280738
• PubChem CID: 52905352

理论计算性质

• Acid pKa: 15.104052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9786649
• LogD (pH = 7.4): 3.9786654
• Log P: 3.9786654
• 摩尔折射率: 129.9759 cm^3
• 极化性: 50.387844 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 11
• 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