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

• ChemBase编号: 314500
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O2/c1-12(2)26(10-15-6-7-17(27)23-15)11-18-24-16(25-28-18)9-13-4-3-5-14(8-13)19(20,21)22/h3-5,8,12,15H,6-7,9-11H2,1-2H3,(H,23,27)
• InChIKey: FIYFAVONQBPPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8224504
• LogD (pH = 7.4): 3.0656435
• Log P: 3.1688411
• 摩尔折射率: 98.9903 cm^3
• 极化性: 36.512512 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.43
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6