2-methyl-6-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 597066
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1(c(ncc1)C1COCC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C14H17N3O/c1-11-3-2-4-13(16-11)9-17-7-6-15-14(17)12-5-8-18-10-12/h2-4,6-7,12H,5,8-10H2,1H3
• InChIKey: YCYVEUZREOQSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-methyl-6-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-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): -0.1978797
• LogD (pH = 7.4): 0.9652452
• Log P: 1.0535039
• 摩尔折射率: 68.8709 cm^3
• 极化性: 26.613237 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -0.08
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3