N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 562738
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1CCNC(=O)Cn1c(ncc1)c1ccccc1)C1OCCC1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N5O3/c25-17(13-24-11-10-21-18(24)14-5-2-1-3-6-14)20-9-8-16-22-19(27-23-16)15-7-4-12-26-15/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H,20,25)
• InChIKey: LIVQWVTVDNXPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(2-phenylimidazol-1-yl)acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.791649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2217453
• LogD (pH = 7.4): 1.7886487
• Log P: 1.8077159
• 摩尔折射率: 109.4338 cm^3
• 极化性: 38.03411 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.11
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7