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

• ChemBase编号: 212088
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCCCN(C)C)C
• Canonical SMILES: CN(CCCNC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C24H28N2O4/c1-16-21(29-17(2)24(28)25-13-8-14-26(3)4)12-11-19-20(15-22(27)30-23(16)19)18-9-6-5-7-10-18/h5-7,9-12,15,17H,8,13-14H2,1-4H3,(H,25,28)
• InChIKey: ITQMTVBLINFLCV-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]propanamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propanamide

登记号

• PubChem SID: 164267998
• PubChem CID: 4839775

理论计算性质

• Acid pKa: 14.831877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20945856
• LogD (pH = 7.4): 1.2217406
• Log P: 3.1143935
• 摩尔折射率: 126.7876 cm^3
• 极化性: 45.190968 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