N-(3,4-dimethylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 196228
• 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)Nc1cc(c(cc1)C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-16-8-9-19(12-17(16)2)26-24(27)15-29-20-10-11-21-22(18-6-4-3-5-7-18)14-25(28)30-23(21)13-20/h3-14H,15H2,1-2H3,(H,26,27)
• InChIKey: ZVLPAECMSTULFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164252138
• PubChem CID: 1800368

理论计算性质

• Acid pKa: 12.669574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.998015
• LogD (pH = 7.4): 4.9980125
• Log P: 4.998015
• 摩尔折射率: 126.0088 cm^3
• 极化性: 43.960903 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 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