N-{3-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide

• ChemBase编号: 477515
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(n(c2c(c(NC(=O)COC)ccc2)C)ccn1)c1c(c(F)ccc1)F
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)n1ccnc1c1cccc(c1F)F
• InChI: InChI=1S/C19H17F2N3O2/c1-12-15(23-17(25)11-26-2)7-4-8-16(12)24-10-9-22-19(24)13-5-3-6-14(20)18(13)21/h3-10H,11H2,1-2H3,(H,23,25)
• InChIKey: GRVDOGFAKNURJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide
• IUPAC传统名: N-{3-[2-(2,3-difluorophenyl)imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide
• 别名: N-{3-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.000281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4065454
• LogD (pH = 7.4): 3.619843
• Log P: 3.6235948
• 摩尔折射率: 115.8984 cm^3
• 极化性: 36.192154 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5