2-ethoxy-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine

• ChemBase编号: 490036
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(nccc2)OCC)CCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-2-26-18-15(10-6-12-21-18)20(25)24-13-7-11-16(24)19-22-17(23-27-19)14-8-4-3-5-9-14/h3-6,8-10,12,16H,2,7,11,13H2,1H3
• InChIKey: YKXBPYHFCUICDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• IUPAC传统名: 2-ethoxy-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• 别名: 2-ethoxy-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3860831
• LogD (pH = 7.4): 3.3861415
• Log P: 3.3861423
• 摩尔折射率: 111.5513 cm^3
• 极化性: 38.256584 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5