N-[4-({4-[(4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 391126
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCN(Cc2ccc(NC(=O)C)cc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-16(26)23-20-8-4-17(5-9-20)14-24-11-10-21(27)25(13-12-24)15-18-2-6-19(22)7-3-18/h2-9H,10-15H2,1H3,(H,23,26)
• InChIKey: WQPPLAXGPWCUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(4-fluorobenzyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1716641
• LogD (pH = 7.4): 1.8254001
• Log P: 2.2034087
• 摩尔折射率: 104.7233 cm^3
• 极化性: 39.349102 Å^3
• 极化表面积: 52.65 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: 2.62
• LOG S: -2.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5