(1H-imidazol-4-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 704926
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(noc1CN(Cc1nc[nH]c1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O/c1-2-8-21(10-14-9-17-12-18-14)11-15-19-16(20-22-15)13-6-4-3-5-7-13/h2-7,9,12H,1,8,10-11H2,(H,17,18)
• InChIKey: OOBJFDNIIRULHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(1H-imidazol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 12.908302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9121957
• LogD (pH = 7.4): 2.6458094
• Log P: 2.6773524
• 摩尔折射率: 96.1628 cm^3
• 极化性: 32.611526 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.88
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7