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

• ChemBase编号: 455635
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1C(C)C)CN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H21N5O/c1-13(2)17-19-16(20-23-17)11-21(3)10-14-4-6-15(7-5-14)22-9-8-18-12-22/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: SNRMHTUGHYDIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9306815
• LogD (pH = 7.4): 2.9686484
• Log P: 3.0168488
• 摩尔折射率: 100.9306 cm^3
• 极化性: 34.605343 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.48
• LOG S: -2.58
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6