N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

• ChemBase编号: 344508
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)NCCc2nc[nH]c2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1onc(n1)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H17N5O2/c26-19(22-11-10-15-12-21-13-23-15)16-8-4-5-9-17(16)20-24-18(25-27-20)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,21,23)(H,22,26)
• InChIKey: BYJUOLGTFYVLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.087066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2298787
• LogD (pH = 7.4): 3.0495927
• Log P: 3.1035206
• 摩尔折射率: 122.9065 cm^3
• 极化性: 38.921135 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6