5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 752354
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O3/c18-12-2-4-13(5-3-12)21-8-1-9-22(11-10-21)15(23)7-6-14-16(24)20-17(25)19-14/h2-5,14H,1,6-11H2,(H2,19,20,24,25)
• InChIKey: MIIWHSVEDOLBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32293245
• LogD (pH = 7.4): 0.34392136
• Log P: 0.34670404
• 摩尔折射率: 89.5764 cm^3
• 极化性: 33.674473 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.14
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4