2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 217882
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1nccs1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1nccs1
• InChI: InChI=1S/C20H18N2O4S/c1-9-12(4)25-17-11(3)18-14(7-13(9)17)10(2)15(19(24)26-18)8-16(23)22-20-21-5-6-27-20/h5-7H,8H2,1-4H3,(H,21,22,23)
• InChIKey: URBSUGPZGIVEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164273792
• PubChem CID: 16407871

理论计算性质

• Acid pKa: 10.381774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7654972
• LogD (pH = 7.4): 3.7650614
• Log P: 3.765504
• 摩尔折射率: 103.4863 cm^3
• 极化性: 39.48481 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