2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 759322
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C14H20N2O3/c1-18-13-5-6-16(9-13)8-11-3-2-4-12(7-11)19-10-14(15)17/h2-4,7,13H,5-6,8-10H2,1H3,(H2,15,17)
• InChIKey: NNWSDNUGHFQBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.53981
• LogD (pH = 7.4): -0.78727293
• Log P: 0.32923836
• 摩尔折射率: 72.5808 cm^3
• 极化性: 28.436556 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.31
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6