4-(furan-2-yl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 333655
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1ccc(c2occc2)cc1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H23N3O4/c1-16-12-19-14-20(33-25(19)21(13-16)22-9-10-24(31-2)29-28-22)15-27-26(30)18-7-5-17(6-8-18)23-4-3-11-32-23/h3-13,20H,14-15H2,1-2H3,(H,27,30)
• InChIKey: WSLMOGCJGBTUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-(furan-2-yl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-(2-furyl)-N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.562935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2845783
• LogD (pH = 7.4): 4.28458
• Log P: 4.28458
• 摩尔折射率: 125.3807 cm^3
• 极化性: 49.505707 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -7.04
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5