4-(4-methoxyphenyl)-4-oxo-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase编号: 363024
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C24H23N3O4/c1-30-19-7-5-16(6-8-19)22(28)9-10-23(29)27-14-20-11-17-3-2-4-21(24(17)31-20)18-12-25-15-26-13-18/h2-8,12-13,15,20H,9-11,14H2,1H3,(H,27,29)
• InChIKey: HZOAHNXVFIGQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-4-oxo-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-4-oxo-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: 4-(4-methoxyphenyl)-4-oxo-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.749645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0822213
• LogD (pH = 7.4): 2.0822382
• Log P: 2.0822384
• 摩尔折射率: 115.8687 cm^3
• 极化性: 45.698826 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.57
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7