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

• ChemBase编号: 773286
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(ccs1)C
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H17N3OS/c1-4-13-16-6-7-18(13)9-12-11(3)19-15(17-12)14-10(2)5-8-20-14/h5-8H,4,9H2,1-3H3
• InChIKey: GIEKBOCPEUKNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1786501
• LogD (pH = 7.4): 2.9830487
• Log P: 3.16479
• 摩尔折射率: 89.9593 cm^3
• 极化性: 30.55604 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.72
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4