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

• ChemBase编号: 573423
• 分子式: C29H24N4O4
• 平均质量: 492.52526
• 单一同位素质量: 492.17975527
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(noc1C)c1ccccc1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1c1oc(c(n1)CNC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C29H24N4O4/c1-18-24(17-30-28(35)25-19(2)37-33-26(25)20-11-5-3-6-12-20)32-29(36-18)22-15-9-10-16-23(22)31-27(34)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: XVJSNAVVSFGTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.090658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.708793
• LogD (pH = 7.4): 4.7087965
• Log P: 4.7087975
• 摩尔折射率: 151.9736 cm^3
• 极化性: 53.931 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -7.41
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 7