5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 715597
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O3/c17-11-2-4-12(5-3-11)20-6-1-7-21(9-8-20)14(22)10-13-15(23)19-16(24)18-13/h2-5,13H,1,6-10H2,(H2,18,19,23,24)
• InChIKey: UZZGDDGJXAZOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.62972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0342708
• LogD (pH = 7.4): 0.055213444
• Log P: 0.058042847
• 摩尔折射率: 84.8214 cm^3
• 极化性: 31.850658 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.89
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3