(2S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 423852
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2[C@H](C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O2/c20-14-6-3-12(4-7-14)10-16-23-19(27-24-16)13-5-8-17(22-11-13)25-9-1-2-15(25)18(21)26/h3-8,11,15H,1-2,9-10H2,(H2,21,26)/t15-/m0/s1
• InChIKey: SIGISPNPLOOPTA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidine-2-carboxamide
• 别名: 1-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.132844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1223788
• LogD (pH = 7.4): 3.18625
• Log P: 3.1871314
• 摩尔折射率: 109.1167 cm^3
• 极化性: 36.70346 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.21
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5