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

• ChemBase编号: 373319
• 分子式: C26H24N4O4
• 平均质量: 456.49316
• 单一同位素质量: 456.17975527
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C26H24N4O4/c1-15-11-18-13-19(33-25(18)20(12-15)21-9-10-22(32-3)29-28-21)14-27-26(31)23-16(2)34-30-24(23)17-7-5-4-6-8-17/h4-12,19H,13-14H2,1-3H3,(H,27,31)
• InChIKey: FXDFNZPDMULMLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.824713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.174288
• LogD (pH = 7.4): 4.1742907
• Log P: 4.1742907
• 摩尔折射率: 129.2095 cm^3
• 极化性: 50.387806 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.31
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 5