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

• ChemBase编号: 527956
• 分子式: C20H17F4N5O
• 平均质量: 419.3754928
• 单一同位素质量: 419.13692307
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F4N5O/c1-29(10-18-25-15-6-5-14(21)9-16(15)26-18)11-19-27-17(28-30-19)8-12-3-2-4-13(7-12)20(22,23)24/h2-7,9H,8,10-11H2,1H3,(H,25,26)
• InChIKey: DVPZLSYAHDZLGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.206699
• LogD (pH = 7.4): 4.4498854
• Log P: 4.454126
• 摩尔折射率: 102.9303 cm^3
• 极化性: 38.503498 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: 3.46
• LOG S: -5.07
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6