(2S)-N-[3-(1,3-oxazol-5-yl)phenyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 657923
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2cc(c3ocnc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O3/c1-12(2)17-22-18(27-23-17)15-7-4-8-24(15)19(25)21-14-6-3-5-13(9-14)16-10-20-11-26-16/h3,5-6,9-12,15H,4,7-8H2,1-2H3,(H,21,25)/t15-/m0/s1
• InChIKey: YFGIURABQDSOGN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(1,3-oxazol-5-yl)phenyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.092324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9669275
• LogD (pH = 7.4): 2.966933
• Log P: 2.966934
• 摩尔折射率: 100.782 cm^3
• 极化性: 38.23742 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.74
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4