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

• ChemBase编号: 331090
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C(C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)19-21-9-10-23(19)11-16-14(4)26-20(22-16)15-7-8-17(24-5)13(3)18(15)25-6/h7-10,12H,11H2,1-6H3
• InChIKey: JOUBMWPLYSPJGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6541498
• LogD (pH = 7.4): 3.4707751
• Log P: 3.6152856
• 摩尔折射率: 110.5703 cm^3
• 极化性: 38.76717 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.66
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6