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

• ChemBase编号: 395538
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(C2N(c3ncc(c4nc(no4)C)cc3)CCC2)nonc1C
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC1c1nonc1C
• InChI: InChI=1S/C15H16N6O2/c1-9-14(20-23-18-9)12-4-3-7-21(12)13-6-5-11(8-16-13)15-17-10(2)19-22-15/h5-6,8,12H,3-4,7H2,1-2H3
• InChIKey: KTWGFMVVOIQBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2652261
• LogD (pH = 7.4): 2.3329625
• Log P: 2.3339016
• 摩尔折射率: 95.3241 cm^3
• 极化性: 30.891293 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.33
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3