2-(2-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 378572
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CC(CNC(=O)Cc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CC(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C15H22N2O2/c1-17-8-7-12(11-17)10-16-15(18)9-13-5-3-4-6-14(13)19-2/h3-6,12H,7-11H2,1-2H3,(H,16,18)
• InChIKey: ULIXRAHICVYATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(2-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.767963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.272578
• LogD (pH = 7.4): -0.7050824
• Log P: 0.9544512
• 摩尔折射率: 76.117 cm^3
• 极化性: 29.580793 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5