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

• ChemBase编号: 421452
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: n1c(oc(c1CNC(=O)C(c1ccccc1)OC)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H27N3O4/c1-19-24(18-29-27(33)26(34-2)21-11-7-4-8-12-21)31-28(35-19)22-13-15-23(16-14-22)30-25(32)17-20-9-5-3-6-10-20/h3-16,26H,17-18H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: WLVXGQMAZRBNHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.712494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.999909
• LogD (pH = 7.4): 3.9999118
• Log P: 3.9999137
• 摩尔折射率: 144.8099 cm^3
• 极化性: 51.671474 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.38
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8