N-[3-(dimethylamino)propyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 212893
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H26N2O4/c1-16-20(28-15-21(26)24-12-7-13-25(2)3)11-10-18-19(14-22(27)29-23(16)18)17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,24,26)
• InChIKey: QJYAPPWVEQMDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164268803
• PubChem CID: 4966140

理论计算性质

• Acid pKa: 14.824237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7782228
• LogD (pH = 7.4): 0.6529763
• Log P: 2.5456293
• 摩尔折射率: 122.2937 cm^3
• 极化性: 43.349354 Å^3
• 极化表面积: 67.87 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