N-ethyl-1-{[2-(2-phenylethoxy)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 471973
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NCC)CN(Cc2c(OCCc3ccccc3)cccc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-2-23-22(25)20-12-14-24(17-20)16-19-10-6-7-11-21(19)26-15-13-18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3,(H,23,25)
• InChIKey: XXWNGJVNJPHEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[2-(2-phenylethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{[2-(2-phenylethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[2-(2-phenylethoxy)benzyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.656492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32239768
• LogD (pH = 7.4): 2.0356896
• Log P: 3.3280964
• 摩尔折射率: 105.5259 cm^3
• 极化性: 40.956264 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8