{3-[5-(2,3-difluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 591315
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: c1(c2c(c(c(cc2)OC)F)F)c(ncn1CCCN(C)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1F)F)c1n(CCCN(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C21H23F2N3O/c1-25(2)12-7-13-26-14-24-20(15-8-5-4-6-9-15)21(26)16-10-11-17(27-3)19(23)18(16)22/h4-6,8-11,14H,7,12-13H2,1-3H3
• InChIKey: CBKVAIXMSJXHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(2,3-difluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[5-(2,3-difluoro-4-methoxyphenyl)-4-phenylimidazol-1-yl]propyl}dimethylamine
• 别名: 3-[5-(2,3-difluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32927942
• LogD (pH = 7.4): 1.641984
• Log P: 3.8850908
• 摩尔折射率: 103.4679 cm^3
• 极化性: 41.508266 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.35
• LOG S: -5.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7