4-methoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 747439
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nccc(c2)OC)CCC1
• Canonical SMILES: COc1ccnc(c1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-24-16-9-10-20-15(12-16)13-23-11-5-8-17(23)19-21-18(22-25-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
• InChIKey: SIOMVKYTTFZGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5251408
• LogD (pH = 7.4): 3.2293162
• Log P: 3.2522283
• 摩尔折射率: 105.6379 cm^3
• 极化性: 36.925606 Å^3
• 极化表面积: 64.28 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: 2.7
• LOG S: -2.95
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5