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

• ChemBase编号: 345844
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: c1(Cn2c(c3c(ccs3)C)ncc2)c(onc1C)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1c(C)noc1C
• InChI: InChI=1S/C14H15N3OS/c1-9-4-7-19-13(9)14-15-5-6-17(14)8-12-10(2)16-18-11(12)3/h4-7H,8H2,1-3H3
• InChIKey: ZLFIWFNFOYNVDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.554799
• LogD (pH = 7.4): 2.8089545
• Log P: 2.8137414
• 摩尔折射率: 86.738 cm^3
• 极化性: 28.699213 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.0
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3