1-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidin-2-one

• ChemBase编号: 617505
• 分子式: C14H16ClN3O3
• 平均质量: 309.74814
• 单一同位素质量: 309.08801907
• SMILES: N1(C(=O)CN2C(=O)NCC2)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OC1CN(C1)C(=O)CN1CCNC1=O
• InChI: InChI=1S/C14H16ClN3O3/c15-10-2-1-3-11(6-10)21-12-7-18(8-12)13(19)9-17-5-4-16-14(17)20/h1-3,6,12H,4-5,7-9H2,(H,16,20)
• InChIKey: YHGWOPJAUUIJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidin-2-one
• 别名: 1-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.391101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39039862
• LogD (pH = 7.4): 0.39039823
• Log P: 0.39039862
• 摩尔折射率: 76.6221 cm^3
• 极化性: 29.80293 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: 1.51
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4