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

• ChemBase编号: 354628
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: n1c(oc(c1CNC(=O)C1(CC1)c1ccccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H27N3O3/c1-20-25(19-30-28(34)29(16-17-29)23-10-6-3-7-11-23)32-27(35-20)22-12-14-24(15-13-22)31-26(33)18-21-8-4-2-5-9-21/h2-15H,16-19H2,1H3,(H,30,34)(H,31,33)
• InChIKey: UJWLIFUZSYEDBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7072153
• LogD (pH = 7.4): 4.7072196
• Log P: 4.7072206
• 摩尔折射率: 145.9938 cm^3
• 极化性: 52.10245 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -7.64
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8