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

• ChemBase编号: 640775
• 分子式: C24H21FN4O
• 平均质量: 400.4481432
• 单一同位素质量: 400.16993953
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C24H21FN4O/c1-15-22(13-29(2)14-23-26-20-10-9-19(25)12-21(20)27-23)28-24(30-15)18-8-7-16-5-3-4-6-17(16)11-18/h3-12H,13-14H2,1-2H3,(H,26,27)
• InChIKey: HWDPDJBHJMIXAF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.788175
• LogD (pH = 7.4): 4.3626075
• Log P: 4.3784137
• 摩尔折射率: 124.5559 cm^3
• 极化性: 46.508522 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: 4.56
• LOG S: -5.59
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5