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

• ChemBase编号: 657113
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)Cn1ccnc1C)C
• InChI: InChI=1S/C18H21N3O2/c1-11-12(2)17(22-5)7-6-15(11)18-20-16(13(3)23-18)10-21-9-8-19-14(21)4/h6-9H,10H2,1-5H3
• InChIKey: XPFMJCUOYOXJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-4-[(2-methyl-1H-imidazol-1-yl)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): 2.0365796
• LogD (pH = 7.4): 2.816858
• Log P: 3.042856
• 摩尔折射率: 99.9469 cm^3
• 极化性: 34.323658 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.32
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4