2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

• ChemBase编号: 224995
• 分子式: C20H21N3O5S
• 平均质量: 415.46284
• 单一同位素质量: 415.12019179
• SMILES: c1(c2c(nn1C)CSC2)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1n(C)nc2c1CSC2
• InChI: InChI=1S/C20H21N3O5S/c1-10-11-5-6-15(26-3)18(27-4)17(11)28-20(25)12(10)7-16(24)21-19-13-8-29-9-14(13)22-23(19)2/h5-6H,7-9H2,1-4H3,(H,21,24)
• InChIKey: AAEDOTUZKTWZBV-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-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-{2-methyl-4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

登记号

• PubChem SID: 164280905
• PubChem CID: 52905552

理论计算性质

• Acid pKa: 10.790769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6311153
• LogD (pH = 7.4): 1.6309595
• Log P: 1.6311362
• 摩尔折射率: 121.49 cm^3
• 极化性: 41.700035 Å^3
• 极化表面积: 91.68 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