4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyridine

• ChemBase编号: 700711
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)CC1OCCOC1
• Canonical SMILES: C1COC(CO1)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-2-4-15(5-3-1)18-19(16-6-8-20-9-7-16)22(14-21-18)12-17-13-23-10-11-24-17/h1-9,14,17H,10-13H2
• InChIKey: NXGKNOFEEJPXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyridine
• IUPAC传统名: 4-[3-(1,4-dioxan-2-ylmethyl)-5-phenylimidazol-4-yl]pyridine
• 别名: 4-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.974681
• LogD (pH = 7.4): 2.2506144
• Log P: 2.2553728
• 摩尔折射率: 91.3187 cm^3
• 极化性: 37.968575 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.83
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4