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

• ChemBase编号: 751988
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)10-13-11-16(26-22-13)19(25)24-9-5-7-15(24)18-21-17(23-27-18)14-6-3-4-8-20-14/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3
• InChIKey: XPSLPFHUZDWXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{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): 2.909882
• LogD (pH = 7.4): 2.9098828
• Log P: 2.9098828
• 摩尔折射率: 109.3415 cm^3
• 极化性: 37.222763 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: 0.55
• LOG S: -2.35
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5