5-(oxolan-2-yl)-3-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 504654
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2n(Cc3nc(on3)C3OCCC3)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: C1COC(C1)c1onc(n1)Cn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-2-5-13(6-3-1)14-11-16(26-22-14)18-20-8-9-24(18)12-17-21-19(27-23-17)15-7-4-10-25-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2
• InChIKey: QHWLBXOWQHXIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-3-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(oxolan-2-yl)-3-{[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-{[2-(3-phenylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.993382
• LogD (pH = 7.4): 3.031473
• Log P: 3.031984
• 摩尔折射率: 108.0146 cm^3
• 极化性: 38.15836 Å^3
• 极化表面积: 92.0 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: 7
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.28
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 5