3-{5-[(2S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 359268
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1c1cnccc1)[C@H]1N(C(=O)c2cc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC[C@H]1c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)9-14-10-16(26-22-14)19(25)24-8-4-6-15(24)18-21-17(23-27-18)13-5-3-7-20-11-13/h3,5,7,10-12,15H,4,6,8-9H2,1-2H3/t15-/m0/s1
• InChIKey: RMHRLMNUIQWRLL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[(2S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-(5-{(2S)-1-[(3-isobutyl-5-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5169952
• LogD (pH = 7.4): 2.5226965
• Log P: 2.5227697
• 摩尔折射率: 109.7135 cm^3
• 极化性: 37.214916 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5