N-[(5-chloro-2-ethoxyphenyl)methyl]-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 392525
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)Cl)OCC)C)CN(C(=O)C1)CC
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CN(C(=O)C1)CC)C)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-4-20-11-13(9-16(20)21)17(22)19(3)10-12-8-14(18)6-7-15(12)23-5-2/h6-8,13H,4-5,9-11H2,1-3H3
• InChIKey: ULEKQGVXUWUVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-1-ethyl-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): 1.5475906
• LogD (pH = 7.4): 1.5475907
• Log P: 1.5475907
• 摩尔折射率: 90.2339 cm^3
• 极化性: 34.839355 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.92
• LOG S: -3.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6