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

• ChemBase编号: 226500
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1ccncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1ccncc1
• InChI: InChI=1S/C24H26N2O4/c1-16(2)15-29-19-4-5-20-17(3)21(24(28)30-22(20)14-19)6-7-23(27)26-13-10-18-8-11-25-12-9-18/h4-5,8-9,11-12,14H,1,6-7,10,13,15H2,2-3H3,(H,26,27)
• InChIKey: CEACIMKRXSMJBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282410
• PubChem CID: 71753665

理论计算性质

• Acid pKa: 15.042877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9600399
• LogD (pH = 7.4): 3.0745993
• Log P: 3.0763354
• 摩尔折射率: 114.8926 cm^3
• 极化性: 44.44849 Å^3
• 极化表面积: 77.52 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