5-[(2S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 435455
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2noc(c2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-12(2)17-20-18(26-22-17)15-9-6-10-23(15)19(24)14-11-16(25-21-14)13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3/t15-/m0/s1
• InChIKey: ZEONRFJNFZHXGG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[(2S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{(2S)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5650284
• LogD (pH = 7.4): 3.5650284
• Log P: 3.5650284
• 摩尔折射率: 96.6813 cm^3
• 极化性: 36.905273 Å^3
• 极化表面积: 85.26 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: 0
• Log P: 0.64
• LOG S: -2.32
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4