2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide

• ChemBase编号: 214336
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C22H22N2O5/c1-12-14-8-10-18(28-3)13(2)20(14)29-22(27)15(12)9-11-19(25)24-17-7-5-4-6-16(17)21(23)26/h4-8,10H,9,11H2,1-3H3,(H2,23,26)(H,24,25)
• InChIKey: AEFUFDNNABBLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide
• IUPAC传统名: 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]benzamide

登记号

• PubChem SID: 164270246
• PubChem CID: 4869851

理论计算性质

• Acid pKa: 12.634088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3378925
• LogD (pH = 7.4): 3.3378904
• Log P: 3.3378925
• 摩尔折射率: 109.9152 cm^3
• 极化性: 40.993313 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 6
• 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