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

• ChemBase编号: 582672
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O3/c18-14-4-2-13(3-5-14)10-20-6-1-7-21(9-8-20)16(24)12-22-11-15(23)19-17(22)25/h2-5H,1,6-12H2,(H,19,23,25)
• InChIKey: NLBMJNNQVXBAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.620028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1702728
• LogD (pH = 7.4): -0.60817945
• Log P: -0.3338972
• 摩尔折射率: 89.3875 cm^3
• 极化性: 34.036175 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4