(2S)-N-(8-chloroquinolin-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 684524
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2c3c(nccc3)c(cc2)Cl)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-11(2)17-23-18(27-24-17)15-6-4-10-25(15)19(26)22-14-8-7-13(20)16-12(14)5-3-9-21-16/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,22,26)/t15-/m0/s1
• InChIKey: YGALRWRHHSSGMK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(8-chloroquinolin-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(8-chloroquinolin-5-yl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(8-chloroquinolin-5-yl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.59469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.181932
• LogD (pH = 7.4): 4.182469
• Log P: 4.1824784
• 摩尔折射率: 103.785 cm^3
• 极化性: 39.80722 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.32
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3