2-methyl-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]propanamide

• ChemBase编号: 216195
• 分子式: C22H19NO4
• 平均质量: 361.39056
• 单一同位素质量: 361.13140809
• SMILES: c1(c(NC(=O)C(C)C)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1NC(=O)C(C)C)cccc2
• InChI: InChI=1S/C22H19NO4/c1-12(2)22(25)23-20-15-6-4-5-7-17(15)27-21(20)16-11-19(24)26-18-10-13(3)8-9-14(16)18/h4-12H,1-3H3,(H,23,25)
• InChIKey: CWZJUURDXGSDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]propanamide
• IUPAC传统名: 2-methyl-N-[2-(7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]propanamide

登记号

• PubChem SID: 164272105
• PubChem CID: 8015907

理论计算性质

• Acid pKa: 11.461774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.290336
• LogD (pH = 7.4): 4.290301
• Log P: 4.2903366
• 摩尔折射率: 112.9255 cm^3
• 极化性: 39.992725 Å^3
• 极化表面积: 68.54 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