2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 641200
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H20N2O4/c1-14-19(20-17(25)10-5-11-18(20)27-14)21(26)24-13-15-7-6-12-23-22(15)28-16-8-3-2-4-9-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,24,26)
• InChIKey: XSZGIYORPPGXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: 2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0608213
• LogD (pH = 7.4): 3.060886
• Log P: 3.0608869
• 摩尔折射率: 105.0064 cm^3
• 极化性: 39.366325 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.32
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5