4-methoxy-3,5-dimethyl-2-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 411370
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-15-11-23-19(16(2)22(15)26-3)12-25-14-24-20(17-7-5-4-6-8-17)21(25)18-9-10-27-13-18/h4-8,11,14,18H,9-10,12-13H2,1-3H3
• InChIKey: QEUWERJIBWWMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3,5-dimethyl-2-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-methoxy-3,5-dimethyl-2-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• 别名: 4-methoxy-3,5-dimethyl-2-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.748275
• LogD (pH = 7.4): 3.1830788
• Log P: 3.4305
• 摩尔折射率: 106.1476 cm^3
• 极化性: 41.86141 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.9
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5