N-[3-(4-chlorophenoxy)propyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 483666
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)CC(C(=O)N(CCCOc2ccc(Cl)cc2)C)C1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)OCCCN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C18H23ClN2O3/c1-20(9-2-10-24-16-7-3-14(19)4-8-16)18(23)13-11-17(22)21(12-13)15-5-6-15/h3-4,7-8,13,15H,2,5-6,9-12H2,1H3
• InChIKey: OXUMCCLNQXMXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)propyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)propyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(4-chlorophenoxy)propyl]-1-cyclopropyl-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4367466
• LogD (pH = 7.4): 1.4367468
• Log P: 1.4367468
• 摩尔折射率: 92.2897 cm^3
• 极化性: 35.959103 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7