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

• ChemBase编号: 745456
• 分子式: C16H16F3N5O
• 平均质量: 351.3263496
• 单一同位素质量: 351.13069482
• SMILES: n1c(noc1CN(Cc1n(ccn1)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O/c1-23(9-13-20-7-8-24(13)2)10-14-21-15(22-25-14)11-3-5-12(6-4-11)16(17,18)19/h3-8H,9-10H2,1-2H3
• InChIKey: LYRQTJMOHCQFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.463835
• LogD (pH = 7.4): 3.0765657
• Log P: 3.097554
• 摩尔折射率: 97.7197 cm^3
• 极化性: 32.035454 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.1
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5