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

• ChemBase编号: 484042
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H23N3O2/c1-6-18-20-9-10-22(18)11-16-14(4)24-19(21-16)15-7-8-17(23-5)13(3)12(15)2/h7-10H,6,11H2,1-5H3
• InChIKey: XRRGKJSRGNTLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(2-ethylimidazol-1-yl)methyl]-2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazole
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-2-(4-methoxy-2,3-dimethylphenyl)-5-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): 2.7572482
• LogD (pH = 7.4): 3.5616505
• Log P: 3.743392
• 摩尔折射率: 104.5738 cm^3
• 极化性: 36.165188 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.88
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5