1-(2-methoxyethyl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 397191
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(C1CN(CC1)CCOC)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(Cc1ccccc1OCC(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-16(2)15-25-19-8-6-5-7-17(19)13-21(3)20(23)18-9-10-22(14-18)11-12-24-4/h5-8,16,18H,9-15H2,1-4H3
• InChIKey: FWKNPDLAEPZWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.6214319
• Log P: 2.379158
• 摩尔折射率: 101.0941 cm^3
• 极化性: 39.48033 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89257497

Provided by Chembridge

• Log P: 3.08
• LOG S: -4.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0