3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 527223
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H21FN4O3/c18-14-5-2-1-4-13(14)11-20-6-3-7-21(9-8-20)16(24)12-22-15(23)10-19-17(22)25/h1-2,4-5H,3,6-12H2,(H,19,25)
• InChIKey: AQSKBGPKVPXLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.137441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9954882
• LogD (pH = 7.4): -0.530628
• Log P: -0.3338972
• 摩尔折射率: 89.3875 cm^3
• 极化性: 34.036034 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: 0.18
• LOG S: -3.2
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4