1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 522413
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H21ClN2O3/c22-18-8-4-5-9-19(18)27-17-12-24(13-17)21(26)14-23-11-16(10-20(23)25)15-6-2-1-3-7-15/h1-9,16-17H,10-14H2
• InChIKey: WNZSOBNYKDKWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.425028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3975728
• LogD (pH = 7.4): 2.3975728
• Log P: 2.3975728
• 摩尔折射率: 102.4796 cm^3
• 极化性: 40.031445 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5