2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 217717
• 分子式: C25H22N2O5S
• 平均质量: 462.51758
• 单一同位素质量: 462.12494281
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2nccs2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1nccs1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H22N2O5S/c1-25(2)9-8-16-18(32-25)13-19(30-14-20(28)27-24-26-10-11-33-24)22-17(12-21(29)31-23(16)22)15-6-4-3-5-7-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,27,28)
• InChIKey: SGJXVZQMGMDVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164273627
• PubChem CID: 16407714

理论计算性质

• Acid pKa: 10.474793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.338147
• LogD (pH = 7.4): 4.3378053
• Log P: 4.3381524
• 摩尔折射率: 134.0389 cm^3
• 极化性: 47.332745 Å^3
• 极化表面积: 86.75 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