1-{3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 862108
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C19H18FN3O3/c20-16-6-1-2-7-17(16)26-15-11-22(12-15)18(24)13-4-3-5-14(10-13)23-9-8-21-19(23)25/h1-7,10,15H,8-9,11-12H2,(H,21,25)
• InChIKey: CSNOPQKUQIRJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7666138
• LogD (pH = 7.4): 1.766614
• Log P: 1.766614
• 摩尔折射率: 92.9829 cm^3
• 极化性: 35.077713 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.09
• LOG S: -3.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4