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

• ChemBase编号: 414088
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1CN(CC1NC(=O)CC1)C(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C18H24N4O3/c1-12(2)22(10-14-6-9-16(23)19-14)11-17-20-18(21-25-17)13-4-7-15(24-3)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,19,23)
• InChIKey: BVUWARAPVBRBPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28255922
• LogD (pH = 7.4): 1.8549986
• Log P: 2.1316555
• 摩尔折射率: 105.5446 cm^3
• 极化性: 36.81691 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -0.73
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5