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

• ChemBase编号: 400544
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C(C)C)c1ccccc1C
• InChI: InChI=1S/C18H21N3O/c1-12(2)17-19-9-10-21(17)11-16-14(4)22-18(20-16)15-8-6-5-7-13(15)3/h5-10,12H,11H2,1-4H3
• InChIKey: NPLRJFHZIYZAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9694905
• LogD (pH = 7.4): 3.7861178
• Log P: 3.930628
• 摩尔折射率: 97.6439 cm^3
• 极化性: 33.734097 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: 3.59
• LOG S: -4.42
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4