2-[5-(3-chloro-2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylacetamide

• ChemBase编号: 462068
• 分子式: C18H14ClF2N3O
• 平均质量: 361.7730664
• 单一同位素质量: 361.0793462
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)NC)c1c(c(c(cc1)F)Cl)F
• Canonical SMILES: CNC(=O)Cn1cnc(c1c1ccc(c(c1F)Cl)F)c1ccccc1
• InChI: InChI=1S/C18H14ClF2N3O/c1-22-14(25)9-24-10-23-17(11-5-3-2-4-6-11)18(24)12-7-8-13(20)15(19)16(12)21/h2-8,10H,9H2,1H3,(H,22,25)
• InChIKey: AKUVYVCUTFVFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-chloro-2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[5-(3-chloro-2,4-difluorophenyl)-4-phenylimidazol-1-yl]-N-methylacetamide
• 别名: 2-[5-(3-chloro-2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.667917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3387377
• LogD (pH = 7.4): 3.4610546
• Log P: 3.4629192
• 摩尔折射率: 91.7285 cm^3
• 极化性: 36.997692 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.15
• LOG S: -6.24
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4