2-{4-[1-(1,2-oxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenoxy}pyrimidine

• ChemBase编号: 638918
• 分子式: C23H17N5O2
• 平均质量: 395.41338
• 单一同位素质量: 395.13822481
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(Oc2ncccn2)cc1)Cc1oncc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)Oc1ncccn1)Cc1ccno1
• InChI: InChI=1S/C23H17N5O2/c1-2-5-17(6-3-1)21-22(28(16-26-21)15-20-11-14-27-30-20)18-7-9-19(10-8-18)29-23-24-12-4-13-25-23/h1-14,16H,15H2
• InChIKey: LBISRZLDSGXRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1,2-oxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenoxy}pyrimidine
• IUPAC传统名: 2-{4-[3-(1,2-oxazol-5-ylmethyl)-5-phenylimidazol-4-yl]phenoxy}pyrimidine
• 别名: 2-{4-[1-(isoxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenoxy}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.706812
• LogD (pH = 7.4): 3.9391062
• Log P: 3.9433365
• 摩尔折射率: 112.4706 cm^3
• 极化性: 44.940742 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.62
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6