5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 555916
• 分子式: C13H11N3O2S
• 平均质量: 273.31034
• 单一同位素质量: 273.05719761
• SMILES: c1(c2nc(no2)Cc2sccc2)c(C2CC2)ocn1
• Canonical SMILES: c1oc(c(n1)c1onc(n1)Cc1cccs1)C1CC1
• InChI: InChI=1S/C13H11N3O2S/c1-2-9(19-5-1)6-10-15-13(18-16-10)11-12(8-3-4-8)17-7-14-11/h1-2,5,7-8H,3-4,6H2
• InChIKey: VLKATGOYMMUVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(2-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.991785
• LogD (pH = 7.4): 2.991785
• Log P: 2.991785
• 摩尔折射率: 80.6924 cm^3
• 极化性: 26.511831 Å^3
• 极化表面积: 64.95 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.84
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4