N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 496244
• 分子式: C27H22N4O5
• 平均质量: 482.48738
• 单一同位素质量: 482.15901982
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1c(C)onc1c1ccccc1)c1ccc(cc1)NC(=O)c1cocc1
• InChI: InChI=1S/C27H22N4O5/c1-16-22(14-28-26(33)23-17(2)36-31-24(23)18-6-4-3-5-7-18)30-27(35-16)19-8-10-21(11-9-19)29-25(32)20-12-13-34-15-20/h3-13,15H,14H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: CPPIJSVXHQIFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({2-[4-(furan-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-({2-[4-(3-furoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.810189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8490367
• LogD (pH = 7.4): 3.8490267
• Log P: 3.849043
• 摩尔折射率: 144.487 cm^3
• 极化性: 50.80211 Å^3
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.03
• LOG S: -7.02
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 7