{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 529376
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H22F2N4O/c1-12-7-18-19(8-13(12)2)26-21(25-18)11-28(4)10-20-14(3)29-22(27-20)16-9-15(23)5-6-17(16)24/h5-9H,10-11H2,1-4H3,(H,25,26)
• InChIKey: QZPDZZZIJQLNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8591032
• LogD (pH = 7.4): 4.537757
• Log P: 4.5584817
• 摩尔折射率: 118.4045 cm^3
• 极化性: 42.138954 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.57
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5