[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 504441
• 分子式: C21H20F3N5O
• 平均质量: 415.4116096
• 单一同位素质量: 415.16199495
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O/c1-12-8-16-17(9-13(12)2)26-18(25-16)10-29(3)11-19-27-20(28-30-19)14-4-6-15(7-5-14)21(22,23)24/h4-9H,10-11H2,1-3H3,(H,25,26)
• InChIKey: HRWVKZLEZIRGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.960373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.78565
• LogD (pH = 7.4): 5.3300476
• Log P: 5.3439913
• 摩尔折射率: 118.8611 cm^3
• 极化性: 41.147774 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.54
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5