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

• ChemBase编号: 860366
• 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)CCC)c1c(OCC)cccc1
• Canonical SMILES: CCCc1nccn1Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C19H23N3O2/c1-4-8-18-20-11-12-22(18)13-16-14(3)24-19(21-16)15-9-6-7-10-17(15)23-5-2/h6-7,9-12H,4-5,8,13H2,1-3H3
• InChIKey: ZWGGHHGJNHFGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-ethoxyphenyl)-5-methyl-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-ethoxyphenyl)-5-methyl-4-[(2-propyl-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): 2.5363252
• LogD (pH = 7.4): 3.3440995
• Log P: 3.5179257
• 摩尔折射率: 103.841 cm^3
• 极化性: 36.326393 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.62
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7