ethyl({[4-(1H-imidazol-1-yl)phenyl]methyl}){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 370147
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(noc1CN(Cc1ccc(n2cncc2)cc1)CC)C(C)C
• Canonical SMILES: CCN(Cc1onc(n1)C(C)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H23N5O/c1-4-22(12-17-20-18(14(2)3)21-24-17)11-15-5-7-16(8-6-15)23-10-9-19-13-23/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: ZIGPVGSXDACEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[4-(1H-imidazol-1-yl)phenyl]methyl}){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl({[4-(imidazol-1-yl)phenyl]methyl})[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.444746
• LogD (pH = 7.4): 3.22632
• Log P: 3.366633
• 摩尔折射率: 105.6792 cm^3
• 极化性: 36.447636 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 3.01
• LOG S: -3.14
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7