N-[(4-methylphenyl)methyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 198091
• 分子式: C25H21NO4
• 平均质量: 399.43854
• 单一同位素质量: 399.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1ccc(cc1)C)cc2)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-17-7-9-18(10-8-17)15-26-24(27)16-29-20-11-12-21-22(19-5-3-2-4-6-19)14-25(28)30-23(21)13-20/h2-14H,15-16H2,1H3,(H,26,27)
• InChIKey: BWWULGFPPNIUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164254001
• PubChem CID: 1752408

理论计算性质

• Acid pKa: 13.820388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1914983
• LogD (pH = 7.4): 4.1914983
• Log P: 4.1914983
• 摩尔折射率: 124.0218 cm^3
• 极化性: 44.048138 Å^3
• 极化表面积: 64.63 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