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

• ChemBase编号: 224581
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C25H27NO5/c1-16(2)15-30-20-9-10-21-17(3)22(25(28)31-23(21)13-20)11-12-24(27)26-14-18-5-7-19(29-4)8-6-18/h5-10,13H,1,11-12,14-15H2,2-4H3,(H,26,27)
• InChIKey: NWNYZYHPAOVPEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280491
• PubChem CID: 52905113

理论计算性质

• Acid pKa: 14.9694195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.847675
• LogD (pH = 7.4): 3.8476753
• Log P: 3.8476753
• 摩尔折射率: 118.7577 cm^3
• 极化性: 46.02182 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 9
• 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