N-(1H-1,3-benzodiazol-2-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 218739
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O4/c1-13(2)12-30-19-9-14(3)10-20-22(19)15(4)16(23(29)31-20)11-21(28)27-24-25-17-7-5-6-8-18(17)26-24/h5-10H,1,11-12H2,2-4H3,(H2,25,26,27,28)
• InChIKey: DKZXHAHRMPIBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164274649
• PubChem CID: 16408690

理论计算性质

• Acid pKa: 9.59748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3372965
• LogD (pH = 7.4): 4.335238
• Log P: 4.337803
• 摩尔折射率: 118.0643 cm^3
• 极化性: 45.9007 Å^3
• 极化表面积: 93.31 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