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

• ChemBase编号: 217392
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1nccs1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1nccs1
• InChI: InChI=1S/C19H16N2O4S/c1-9-8-24-16-11(3)17-13(6-12(9)16)10(2)14(18(23)25-17)7-15(22)21-19-20-4-5-26-19/h4-6,8H,7H2,1-3H3,(H,20,21,22)
• InChIKey: MDQNIKFZSOXFFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273302
• PubChem CID: 8016738

理论计算性质

• Acid pKa: 10.38178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5659359
• LogD (pH = 7.4): 3.5655
• Log P: 3.5659425
• 摩尔折射率: 98.3366 cm^3
• 极化性: 37.72515 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