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

• ChemBase编号: 390871
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(c2nc(no2)C(c2ccccc2)c2ccccc2)c(C2CC2)ocn1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)c1noc(n1)c1ncoc1C1CC1
• InChI: InChI=1S/C21H17N3O2/c1-3-7-14(8-4-1)17(15-9-5-2-6-10-15)20-23-21(26-24-20)18-19(16-11-12-16)25-13-22-18/h1-10,13,16-17H,11-12H2
• InChIKey: IQQQSLPNAPTGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(diphenylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(diphenylmethyl)-1,2,4-oxadiazole
• 别名: 5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(diphenylmethyl)-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): 4.7744966
• LogD (pH = 7.4): 4.7744966
• Log P: 4.7744966
• 摩尔折射率: 108.472 cm^3
• 极化性: 37.375572 Å^3
• 极化表面积: 64.95 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.49
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 5