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

• ChemBase编号: 509210
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-12(2)23(10-14-7-8-17(24)20-14)11-18-21-16(22-25-18)9-13-5-3-4-6-15(13)19/h3-6,12,14H,7-11H2,1-2H3,(H,20,24)
• InChIKey: GPOKRGKXDSACRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5087848
• LogD (pH = 7.4): 2.7516112
• Log P: 2.8547056
• 摩尔折射率: 97.8214 cm^3
• 极化性: 37.269024 Å^3
• 极化表面积: 71.26 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: 2.08
• LOG S: -1.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6