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

• ChemBase编号: 724015
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1ccnc1C
• InChI: InChI=1S/C18H21N3O3/c1-11-16(22-4)7-6-14(17(11)23-5)18-20-15(12(2)24-18)10-21-9-8-19-13(21)3/h6-9H,10H2,1-5H3
• InChIKey: VZDZRZNMVSZGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[(2-methyl-1H-imidazol-1-yl)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): 1.3654896
• LogD (pH = 7.4): 2.1457655
• Log P: 2.3717635
• 摩尔折射率: 101.3689 cm^3
• 极化性: 35.088436 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5