2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 218039
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1nccs1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1nccs1
• InChI: InChI=1S/C20H20N2O4S/c1-11(2)10-25-15-7-12(3)8-16-18(15)13(4)14(19(24)26-16)9-17(23)22-20-21-5-6-27-20/h5-8H,1,9-10H2,2-4H3,(H,21,22,23)
• InChIKey: SXDSBCHRDOYDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164273949
• PubChem CID: 16408021

理论计算性质

• Acid pKa: 10.343605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7103305
• LogD (pH = 7.4): 3.7098536
• Log P: 3.7103374
• 摩尔折射率: 104.3622 cm^3
• 极化性: 39.39709 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 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