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

• ChemBase编号: 848816
• 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)c1noc(c1)c1ccccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1noc(c1)c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H24N4O4/c1-19-25(18-30-28(35)24-17-26(37-33-24)21-12-6-3-7-13-21)32-29(36-19)22-14-8-9-15-23(22)31-27(34)16-20-10-4-2-5-11-20/h2-15,17H,16,18H2,1H3,(H,30,35)(H,31,34)
• InChIKey: ZEQWURGXGMLMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4093995
• LogD (pH = 7.4): 4.4093966
• Log P: 4.4094024
• 摩尔折射率: 150.7528 cm^3
• 极化性: 54.038506 Å^3
• 极化表面积: 110.26 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: 2
• Log P: 3.4
• LOG S: -7.97
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8