1-ethyl-4-{[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 530040
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: n1c(noc1CN(CC1CN(C(=O)C1)CC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N4O2/c1-3-25-10-12(8-16(25)26)9-24(2)11-15-22-17(23-27-15)13-4-6-14(7-5-13)18(19,20)21/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: YGKXSUXTJJEUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5207068
• LogD (pH = 7.4): 2.2236202
• Log P: 2.6820304
• 摩尔折射率: 105.872 cm^3
• 极化性: 35.403194 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.47
• LOG S: -1.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5