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

• ChemBase编号: 695076
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C16H18FN3O4/c17-12-4-2-1-3-10(12)9-24-11-7-20(8-11)14(21)6-5-13-15(22)19-16(23)18-13/h1-4,11,13H,5-9H2,(H2,18,19,22,23)
• InChIKey: KCKUCUYJNVIRPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.636284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11421284
• LogD (pH = 7.4): 0.111759715
• Log P: 0.11424426
• 摩尔折射率: 81.5197 cm^3
• 极化性: 31.427898 Å^3
• 极化表面积: 87.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.94
• 极化表面积: 87.74 Å^2