N-[(5-chloro-2-propoxyphenyl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 734199
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(ccc(c1)Cl)OCCC)C1CC1
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1CC(=O)N(C1)C1CC1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-2-7-24-16-6-3-14(19)8-12(16)10-20-18(23)13-9-17(22)21(11-13)15-4-5-15/h3,6,8,13,15H,2,4-5,7,9-11H2,1H3,(H,20,23)
• InChIKey: WTEOCSSUANWHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(5-chloro-2-propoxybenzyl)-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.649089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9551935
• LogD (pH = 7.4): 1.9551936
• Log P: 1.9551936
• 摩尔折射率: 92.3238 cm^3
• 极化性: 35.955242 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7