2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

• ChemBase编号: 224970
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(c2c(nn1C)CSC2)NC(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(Nc1n(C)nc2c1CSC2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H19N3O4S/c1-10-11(2)19(24)26-16-6-12(4-5-13(10)16)25-7-17(23)20-18-14-8-27-9-15(14)21-22(18)3/h4-6H,7-9H2,1-3H3,(H,20,23)
• InChIKey: BRLYYQXSKNASMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-{2-methyl-4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

登记号

• PubChem SID: 164280880
• PubChem CID: 52905525

理论计算性质

• Acid pKa: 12.337478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.142446
• LogD (pH = 7.4): 2.1424587
• Log P: 2.142464
• 摩尔折射率: 114.845 cm^3
• 极化性: 39.15472 Å^3
• 极化表面积: 82.45 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