N-(5-fluoro-2-methylphenyl)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}acetamide

• ChemBase编号: 546403
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCC(=O)Nc2cc(ccc2C)F)ccc1
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H17FN4O2/c1-12-5-6-15(20)10-16(12)24-17(25)11-23-19(26)14-4-2-3-13(9-14)18-21-7-8-22-18/h2-10H,11H2,1H3,(H,21,22)(H,23,26)(H,24,25)
• InChIKey: LFURPICZIBXVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}acetamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}acetamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-2-oxoethyl}-3-(1H-imidazol-2-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.488131
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8578906
• LogD (pH = 7.4): 2.4937584
• Log P: 2.522271
• 摩尔折射率: 107.709 cm^3
• 极化性: 36.149536 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5