N-(4-methyl-1,3-thiazol-2-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217813
• 分子式: C24H18N2O4S
• 平均质量: 430.47572
• 单一同位素质量: 430.09872807
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1nc(cs1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)Nc1scc(n1)C
• InChI: InChI=1S/C24H18N2O4S/c1-13-12-31-24(25-13)26-22(27)9-17-14(2)16-8-18-19(15-6-4-3-5-7-15)11-29-20(18)10-21(16)30-23(17)28/h3-8,10-12H,9H2,1-2H3,(H,25,26,27)
• InChIKey: DBXHMMSJCKNYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273723
• PubChem CID: 16407808

理论计算性质

• Acid pKa: 10.382849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.317689
• LogD (pH = 7.4): 4.317254
• Log P: 4.317695
• 摩尔折射率: 117.9819 cm^3
• 极化性: 46.88033 Å^3
• 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds