2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzamide

• ChemBase编号: 214692
• 分子式: C26H22N2O5
• 平均质量: 442.46328
• 单一同位素质量: 442.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)Nc1c(C(=O)N)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H22N2O5/c1-16-19-12-11-18(32-15-24(29)28-22-10-6-5-9-20(22)25(27)30)14-23(19)33-26(31)21(16)13-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3,(H2,27,30)(H,28,29)
• InChIKey: FGFYSLCIRKEBMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270602
• PubChem CID: 4968068

理论计算性质

• Acid pKa: 11.722765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.311931
• LogD (pH = 7.4): 4.311912
• Log P: 4.3119316
• 摩尔折射率: 124.7872 cm^3
• 极化性: 46.959785 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 7
• 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