4-[1-(4-chloro-2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]-2-methyl-1,3-oxazole

• ChemBase编号: 701635
• 分子式: C15H14ClN3O2
• 平均质量: 303.74356
• 单一同位素质量: 303.07745438
• SMILES: c1(c2n(c3c(cc(c(c3)C)Cl)OC)ccn2)nc(oc1)C
• Canonical SMILES: COc1cc(Cl)c(cc1n1ccnc1c1coc(n1)C)C
• InChI: InChI=1S/C15H14ClN3O2/c1-9-6-13(14(20-3)7-11(9)16)19-5-4-17-15(19)12-8-21-10(2)18-12/h4-8H,1-3H3
• InChIKey: NPSKVFOPPJUNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1304038
• LogD (pH = 7.4): 3.1712306
• Log P: 3.1717818
• 摩尔折射率: 100.1953 cm^3
• 极化性: 31.58694 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 3.49
• LOG S: -4.39
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3