2-methyl-6-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 633827
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(noc(c1)C)C1N(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc(n1)C
• InChI: InChI=1S/C15H19N3O/c1-11-5-3-6-13(16-11)10-18-8-4-7-15(18)14-9-12(2)19-17-14/h3,5-6,9,15H,4,7-8,10H2,1-2H3
• InChIKey: KRTNIZFVMBTWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 2-methyl-6-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9665866
• LogD (pH = 7.4): 1.8581396
• Log P: 1.8976177
• 摩尔折射率: 74.4815 cm^3
• 极化性: 28.532661 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: 0.45
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3