1-(2,2-dimethylpropyl)-4-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 763697
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CC(C1)NCc1nc(oc1)c1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)13-22-11-15(9-17(22)23)20-10-16-12-24-18(21-16)14-7-5-4-6-8-14/h4-8,12,15,20H,9-11,13H2,1-3H3
• InChIKey: VGVRRJGAHKMOTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76367
• LogD (pH = 7.4): 2.2391262
• Log P: 2.44568
• 摩尔折射率: 102.8379 cm^3
• 极化性: 37.00435 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: 3.52
• LOG S: -2.41
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6