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

• ChemBase编号: 216440
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C24H24N2O5/c1-14(2)13-30-16-8-9-17-15(3)18(24(29)31-21(17)12-16)10-11-22(27)26-20-7-5-4-6-19(20)23(25)28/h4-9,12H,1,10-11,13H2,2-3H3,(H2,25,28)(H,26,27)
• InChIKey: SJTYESJQWOBIDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272350
• PubChem CID: 8016105

理论计算性质

• Acid pKa: 12.634088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7990823
• LogD (pH = 7.4): 3.7990801
• Log P: 3.7990823
• 摩尔折射率: 118.3187 cm^3
• 极化性: 44.497005 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 8
• 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