N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 553586
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C1(C(=O)NC2(c3ccc(cc3)Cl)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-24-10-9-21-12-13(11-16(21)22)17(23)20-18(7-2-8-18)14-3-5-15(19)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,23)
• InChIKey: RVDAEOXYISZUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.116707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5548962
• LogD (pH = 7.4): 1.5548956
• Log P: 1.5548964
• 摩尔折射率: 92.1221 cm^3
• 极化性: 35.974934 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6