2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(1H-indol-5-yl)acetamide

• ChemBase编号: 217891
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc2c([nH]cc2)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H20N2O5/c1-21(2)10-17(25)20-16(24)8-14(9-18(20)28-21)27-11-19(26)23-13-3-4-15-12(7-13)5-6-22-15/h3-9,22,24H,10-11H2,1-2H3,(H,23,26)
• InChIKey: BXOZCZGYZFAZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(1H-indol-5-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(1H-indol-5-yl)acetamide

登记号

• PubChem SID: 164273801
• PubChem CID: 16407880

理论计算性质

• Acid pKa: 9.875351
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.208508
• LogD (pH = 7.4): 3.2070868
• Log P: 3.2085261
• 摩尔折射率: 104.0138 cm^3
• 极化性: 40.49465 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 4
• 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