5-methyl-2-phenyl-4-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1,3-oxazole

• ChemBase编号: 635903
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCNC2)nc(oc1C)c1ccccc1
• Canonical SMILES: Cc1oc(nc1c1c(ncn1C1CNCC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-16-20(26-23(28-16)18-10-6-3-7-11-18)22-21(17-8-4-2-5-9-17)25-15-27(22)19-12-13-24-14-19/h2-11,15,19,24H,12-14H2,1H3
• InChIKey: HBUBDKJTLFRNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-4-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1,3-oxazole
• IUPAC传统名: 5-methyl-2-phenyl-4-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]-1,3-oxazole
• 别名: 5-methyl-2-phenyl-4-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54929185
• LogD (pH = 7.4): 0.7866166
• Log P: 3.8146257
• 摩尔折射率: 119.5671 cm^3
• 极化性: 45.280094 Å^3
• 极化表面积: 55.88 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: 4
• 质子供体: 1
• Log P: 5.14
• LOG S: -5.28
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4