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

• ChemBase编号: 224999
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c1(c2c(nn1C)CSC2)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1n(C)nc2c1CSC2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H17N3O4S/c1-10-5-17(23)25-15-6-11(3-4-12(10)15)24-7-16(22)19-18-13-8-26-9-14(13)20-21(18)2/h3-6H,7-9H2,1-2H3,(H,19,22)
• InChIKey: CZQNJQFURIXIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280909
• PubChem CID: 52905556

理论计算性质

• Acid pKa: 12.337478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7468956
• LogD (pH = 7.4): 1.7469083
• Log P: 1.7469133
• 摩尔折射率: 110.4879 cm^3
• 极化性: 37.321423 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