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

• ChemBase编号: 223475
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1nc(cs1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1scc(n1)C
• InChI: InChI=1S/C19H16N2O4S/c1-9-7-24-15-6-16-13(4-12(9)15)11(3)14(18(23)25-16)5-17(22)21-19-20-10(2)8-26-19/h4,6-8H,5H2,1-3H3,(H,20,21,22)
• InChIKey: VHDIHUUKYLVDKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279385
• PubChem CID: 49652255

理论计算性质

• Acid pKa: 10.38291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1838849
• LogD (pH = 7.4): 3.18345
• Log P: 3.1838913
• 摩尔折射率: 97.8869 cm^3
• 极化性: 37.716747 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3
• 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