3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 225153
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1cn(nc1)C
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C18H19N3O4/c1-11-6-18(23)25-16-8-15(24-3)12(7-14(11)16)4-5-17(22)20-13-9-19-21(2)10-13/h6-10H,4-5H2,1-3H3,(H,20,22)
• InChIKey: JZJGGVPAEUXZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-(1-methylpyrazol-4-yl)propanamide

登记号

• PubChem SID: 164281063
• PubChem CID: 56723715

理论计算性质

• Acid pKa: 11.833555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8695394
• LogD (pH = 7.4): 1.8695464
• Log P: 1.8695619
• 摩尔折射率: 105.3831 cm^3
• 极化性: 34.97309 Å^3
• 极化表面积: 82.45 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

• 分类: Derivatives & analogs of Natural Compounds