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

• ChemBase编号: 374045
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2n(ccn2)CCc2nc(on2)CC)cc(no1)c1ccccc1
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-2-17-20-16(22-25-17)8-10-23-11-9-19-18(23)15-12-14(21-24-15)13-6-4-3-5-7-13/h3-7,9,11-12H,2,8,10H2,1H3
• InChIKey: XDWLCEGZDDDPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.507842
• LogD (pH = 7.4): 3.5509365
• Log P: 3.551519
• 摩尔折射率: 103.6012 cm^3
• 极化性: 36.19061 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 6