5-[({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 532395
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-17(2)28(15-22-13-14-24(29)26-22)16-23-18(3)30-25(27-23)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,17,22H,13-16H2,1-3H3,(H,26,29)
• InChIKey: FWEPPTGEJXIQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{[isopropyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 5-{[{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.160147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6964452
• LogD (pH = 7.4): 3.4057999
• Log P: 3.8915787
• 摩尔折射率: 129.3019 cm^3
• 极化性: 47.92491 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6