5-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 677707
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CC(C1)Oc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CC(C1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-2-6-21-16(23)14(19-17(21)24)8-15(22)20-9-13(10-20)25-12-5-3-4-11(18)7-12/h3-5,7,13-14H,2,6,8-10H2,1H3,(H,19,24)
• InChIKey: UULHBWUPJSTKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.281825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3564835
• LogD (pH = 7.4): 1.3564279
• Log P: 1.3564842
• 摩尔折射率: 90.4185 cm^3
• 极化性: 35.41515 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6