3-fluoro-N-{[4-hydroxy-1-(1-methyl-1H-imidazole-5-carbonyl)azepan-4-yl]methyl}benzamide

• ChemBase编号: 432744
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2CCC(CNC(=O)c3cc(F)ccc3)(O)CCC2)n(cnc1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCC1(O)CCCN(CC1)C(=O)c1cncn1C
• InChI: InChI=1S/C19H23FN4O3/c1-23-13-21-11-16(23)18(26)24-8-3-6-19(27,7-9-24)12-22-17(25)14-4-2-5-15(20)10-14/h2,4-5,10-11,13,27H,3,6-9,12H2,1H3,(H,22,25)
• InChIKey: JGMHLPLQKJGZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[4-hydroxy-1-(1-methyl-1H-imidazole-5-carbonyl)azepan-4-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-N-{[4-hydroxy-1-(3-methylimidazole-4-carbonyl)azepan-4-yl]methyl}benzamide
• 别名: 3-fluoro-N-({4-hydroxy-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-azepanyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.023947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.036497045
• LogD (pH = 7.4): 0.07261363
• Log P: 0.074375555
• 摩尔折射率: 99.1978 cm^3
• 极化性: 36.71284 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.1
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4