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

• ChemBase编号: 316110
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C20H27N3O3/c1-13(2)23(11-16-7-10-19(24)21-16)12-18-14(3)26-20(22-18)15-5-8-17(25-4)9-6-15/h5-6,8-9,13,16H,7,10-12H2,1-4H3,(H,21,24)
• InChIKey: LHVWXDLDKWBECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11160433
• LogD (pH = 7.4): 1.5986538
• Log P: 2.086682
• 摩尔折射率: 110.6289 cm^3
• 极化性: 39.439575 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -1.81
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5