4-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide

• ChemBase编号: 793256
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1c(c(n(c1)CCCC(=O)N(C)C)c1cc(cc(c1)C)F)c1ccccc1
• Canonical SMILES: Cc1cc(F)cc(c1)c1n(CCCC(=O)N(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C22H24FN3O/c1-16-12-18(14-19(23)13-16)22-21(17-8-5-4-6-9-17)24-15-26(22)11-7-10-20(27)25(2)3/h4-6,8-9,12-15H,7,10-11H2,1-3H3
• InChIKey: ORLVMKVPQSBINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide
• IUPAC传统名: 4-[5-(3-fluoro-5-methylphenyl)-4-phenylimidazol-1-yl]-N,N-dimethylbutanamide
• 别名: 4-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7493386
• LogD (pH = 7.4): 3.9748836
• Log P: 3.978944
• 摩尔折射率: 106.0996 cm^3
• 极化性: 42.742775 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6