N-(1-{[4-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 676958
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(CC(NC(=O)C)CC1)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-17(24)22-20-11-13-23(16-20)15-19-7-9-21(10-8-19)25-14-12-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,22,24)
• InChIKey: XIRDHCDCXQVTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-{1-[4-(2-phenylethoxy)benzyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.476565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3380022
• LogD (pH = 7.4): 2.0933363
• Log P: 2.7401702
• 摩尔折射率: 100.3917 cm^3
• 极化性: 39.11117 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: 2.44
• LOG S: -3.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7