N-[2-(6,7-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

• ChemBase编号: 216327
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(c(NC(=O)C(C)C)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: O=c1oc2cc(C)c(cc2c(c1)c1oc2c(c1NC(=O)C(C)C)cccc2)C
• InChI: InChI=1S/C23H21NO4/c1-12(2)23(26)24-21-15-7-5-6-8-18(15)28-22(21)17-11-20(25)27-19-10-14(4)13(3)9-16(17)19/h5-12H,1-4H3,(H,24,26)
• InChIKey: SJMXOKDFQWHPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

登记号

• PubChem SID: 164272237
• PubChem CID: 8016023

理论计算性质

• Acid pKa: 11.461726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8037577
• LogD (pH = 7.4): 4.8037224
• Log P: 4.803758
• 摩尔折射率: 117.9667 cm^3
• 极化性: 41.75756 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