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

• ChemBase编号: 653123
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)23(11-16-9-10-19(24)21-16)12-18-15(4)25-20(22-18)17-8-6-5-7-14(17)3/h5-8,13,16H,9-12H2,1-4H3,(H,21,24)
• InChIKey: QIVSSLREARTGIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56199443
• LogD (pH = 7.4): 2.2715347
• Log P: 2.7577746
• 摩尔折射率: 109.2069 cm^3
• 极化性: 38.690792 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.22
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5