2-(2-chlorophenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 503696
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C(C)C)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClN3O/c1-11(2)16-19-8-9-21(16)10-15-12(3)22-17(20-15)13-6-4-5-7-14(13)18/h4-9,11H,10H2,1-3H3
• InChIKey: UDBZSEVTMQUMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(2-chlorophenyl)-4-[(2-isopropylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2-chlorophenyl)-4-[(2-isopropyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0601158
• LogD (pH = 7.4): 3.876741
• Log P: 4.021251
• 摩尔折射率: 97.4075 cm^3
• 极化性: 33.845196 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.32
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4