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

• ChemBase编号: 217122
• 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(c(c(o1)C)C)c2)C)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1nccs1
• InChI: InChI=1S/C19H16N2O4S/c1-9-11(3)24-15-8-16-13(6-12(9)15)10(2)14(18(23)25-16)7-17(22)21-19-20-4-5-26-19/h4-6,8H,7H2,1-3H3,(H,20,21,22)
• InChIKey: JIUWMSNLOFDQLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273032
• PubChem CID: 8016530

理论计算性质

• Acid pKa: 10.38249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.252076
• LogD (pH = 7.4): 3.2516408
• Log P: 3.2520823
• 摩尔折射率: 98.4451 cm^3
• 极化性: 37.722557 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