2-(3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenoxy)acetamide

• ChemBase编号: 497517
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(c2ccc(c3cc(OCC(=O)N)ccc3)cc2)C)CCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C20H24N2O2/c1-15(22-11-2-3-12-22)16-7-9-17(10-8-16)18-5-4-6-19(13-18)24-14-20(21)23/h4-10,13,15H,2-3,11-12,14H2,1H3,(H2,21,23)
• InChIKey: LEBREPNVDWKFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenoxy)acetamide
• 别名: 2-{[4'-(1-pyrrolidin-1-ylethyl)biphenyl-3-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.788282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.554559
• LogD (pH = 7.4): 0.417615
• Log P: 2.89761
• 摩尔折射率: 96.0667 cm^3
• 极化性: 38.729485 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.69
• LOG S: -3.86
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6