1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole

• ChemBase编号: 568599
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CCC)c1c(ccs1)C
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H18N4OS/c1-4-5-13-16-9-19(18-13)8-12-11(3)20-15(17-12)14-10(2)6-7-21-14/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: ZXULJRZCLSLBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-propyl-1,2,4-triazole
• 别名: 1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4567468
• LogD (pH = 7.4): 3.456898
• Log P: 3.4569
• 摩尔折射率: 104.97 cm^3
• 极化性: 31.519775 Å^3
• 极化表面积: 56.74 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: 2.89
• LOG S: -3.87
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5