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

• ChemBase编号: 216457
• 分子式: C23H16N2O4S
• 平均质量: 416.44914
• 单一同位素质量: 416.083078
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)Nc1nccs1
• InChI: InChI=1S/C23H16N2O4S/c1-13-15-9-17-18(14-5-3-2-4-6-14)12-28-19(17)11-20(15)29-22(27)16(13)10-21(26)25-23-24-7-8-30-23/h2-9,11-12H,10H2,1H3,(H,24,25,26)
• InChIKey: KGKWOKJXXIUHTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272367
• PubChem CID: 16406787

理论计算性质

• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.382435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1863184
• LogD (pH = 7.4): 4.1858835
• Log P: 4.186325
• 摩尔折射率: 113.3904 cm^3
• 极化性: 45.122463 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds