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

• ChemBase编号: 216726
• 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)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H16N2O4S/c1-10-9-24-15-8-16-14(7-13(10)15)11(2)12(18(23)25-16)3-4-17(22)21-19-20-5-6-26-19/h5-9H,3-4H2,1-2H3,(H,20,21,22)
• InChIKey: RNVLGJWJTDDUCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272636
• PubChem CID: 8016298

理论计算性质

• Acid pKa: 10.779187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4970865
• LogD (pH = 7.4): 3.4969175
• Log P: 3.4970899
• 摩尔折射率: 97.8964 cm^3
• 极化性: 37.799103 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