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

• ChemBase编号: 750778
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(nc(no1)C)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1noc(n1)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C13H16N4O/c1-10-15-13(18-16-10)12(17-7-2-3-8-17)11-5-4-6-14-9-11/h4-6,9,12H,2-3,7-8H2,1H3
• InChIKey: RJKQMYBCIRLBTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22465394
• LogD (pH = 7.4): 1.367957
• Log P: 1.4458622
• 摩尔折射率: 68.9102 cm^3
• 极化性: 25.899113 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: 0.61
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3