4-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidine

• ChemBase编号: 596955
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(OCCO2)cc1)C(c1ncncc1)C
• Canonical SMILES: CC(n1cnc(c1c1ccc2c(c1)OCCO2)c1ccccc1)c1ccncn1
• InChI: InChI=1S/C23H20N4O2/c1-16(19-9-10-24-14-25-19)27-15-26-22(17-5-3-2-4-6-17)23(27)18-7-8-20-21(13-18)29-12-11-28-20/h2-10,13-16H,11-12H2,1H3
• InChIKey: YNRHAINMSKYUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidine
• IUPAC传统名: 4-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylimidazol-1-yl]ethyl}pyrimidine
• 别名: 4-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4220145
• LogD (pH = 7.4): 3.639231
• Log P: 3.6430855
• 摩尔折射率: 109.8934 cm^3
• 极化性: 44.793926 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4