3-methyl-4-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 413190
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1(c(ncc1)C1COCC1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccnc1C1COCC1
• InChI: InChI=1S/C14H17N3O/c1-11-8-15-4-2-12(11)9-17-6-5-16-14(17)13-3-7-18-10-13/h2,4-6,8,13H,3,7,9-10H2,1H3
• InChIKey: TWTBHONUHCBVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-methyl-4-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 3-methyl-4-{[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): -0.03553889
• LogD (pH = 7.4): 1.2558944
• Log P: 1.3540833
• 摩尔折射率: 69.8428 cm^3
• 极化性: 26.610651 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: 0.39
• LOG S: -0.01
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3