4-chloro-2-fluoro-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 643709
• 分子式: C12H11ClFN3O
• 平均质量: 267.6866432
• 单一同位素质量: 267.05746789
• SMILES: c1(C(=O)NCc2nc(c[nH]2)C)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C12H11ClFN3O/c1-7-5-15-11(17-7)6-16-12(18)9-3-2-8(13)4-10(9)14/h2-5H,6H2,1H3,(H,15,17)(H,16,18)
• InChIKey: HBOYFBBVFSBRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-fluoro-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-fluoro-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 4-chloro-2-fluoro-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.930911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9726108
• LogD (pH = 7.4): 1.5853956
• Log P: 1.6048485
• 摩尔折射率: 66.5402 cm^3
• 极化性: 24.821249 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 0.83
• LOG S: -1.86
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3