3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 217926
• 分子式: C25H20N2O4S
• 平均质量: 444.5023
• 单一同位素质量: 444.11437813
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)Nc1nccs1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H20N2O4S/c1-14-17(8-9-22(28)27-25-26-10-11-32-25)24(29)31-20-13-21-19(12-18(14)20)23(15(2)30-21)16-6-4-3-5-7-16/h3-7,10-13H,8-9H2,1-2H3,(H,26,27,28)
• InChIKey: FRSWLAYCCQDCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)propanamide

登记号

• PubChem SID: 164273836
• PubChem CID: 16407915

理论计算性质

• Acid pKa: 10.779187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.830452
• LogD (pH = 7.4): 4.8302827
• Log P: 4.830455
• 摩尔折射率: 123.1411 cm^3
• 极化性: 48.72834 Å^3
• 极化表面积: 81.43 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