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

• ChemBase编号: 704531
• 分子式: C20H17F3N4O
• 平均质量: 386.3703896
• 单一同位素质量: 386.13544584
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H17F3N4O/c1-11-17(26-20(28-11)13-4-3-5-14(22)19(13)23)9-27(2)10-18-24-15-7-6-12(21)8-16(15)25-18/h3-8H,9-10H2,1-2H3,(H,24,25)
• InChIKey: RRHNGCKUNMOHSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0997102
• LogD (pH = 7.4): 3.659269
• Log P: 3.674341
• 摩尔折射率: 108.5385 cm^3
• 极化性: 38.314255 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: 3.62
• LOG S: -4.92
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5