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

• ChemBase编号: 388125
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CC(C(=O)N(Cc2c(ccc(c2)Cl)OCC)C)C1)C(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-6-25-16-8-7-15(20)9-13(16)11-21(5)18(24)14-10-17(23)22(12-14)19(2,3)4/h7-9,14H,6,10-12H2,1-5H3
• InChIKey: IUOVHNXOBOAMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-(5-chloro-2-ethoxybenzyl)-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): 2.2447424
• LogD (pH = 7.4): 2.2447424
• Log P: 2.2447424
• 摩尔折射率: 99.2909 cm^3
• 极化性: 38.509274 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: 2.62
• LOG S: -4.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6