2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indazol-3-yl)acetamide

• ChemBase编号: 226726
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1n[nH]c2c1cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O5/c1-11-12-8-9-16(27-2)19(28-3)18(12)29-21(26)14(11)10-17(25)22-20-13-6-4-5-7-15(13)23-24-20/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
• InChIKey: WQPRRIDVIULNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1H-indazol-3-yl)acetamide

登记号

• PubChem SID: 164282636
• PubChem CID: 71753880

理论计算性质

• Acid pKa: 10.626622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6391048
• LogD (pH = 7.4): 2.6388552
• Log P: 2.6391103
• 摩尔折射率: 107.9864 cm^3
• 极化性: 41.37363 Å^3
• 极化表面积: 102.54 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

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds