1-{[4-(benzyloxy)phenyl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 594826
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)NCC)CN(Cc2ccc(OCc3ccccc3)cc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-22-21(24)19-12-13-23(15-19)14-17-8-10-20(11-9-17)25-16-18-6-4-3-5-7-18/h3-11,19H,2,12-16H2,1H3,(H,22,24)
• InChIKey: PBUTUGJCAAPQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(benzyloxy)phenyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[4-(benzyloxy)phenyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[4-(benzyloxy)benzyl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.109212235
• LogD (pH = 7.4): 1.5271885
• Log P: 3.0394354
• 摩尔折射率: 100.7709 cm^3
• 极化性: 39.185665 Å^3
• 极化表面积: 41.57 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: 2.74
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7