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

• ChemBase编号: 817808
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CC(CNC(=O)COCc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-17-8-7-14(10-17)9-16-15(18)12-19-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,16,18)
• InChIKey: SNACYYKNAXUOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3988948
• LogD (pH = 7.4): -0.831399
• Log P: 0.82813424
• 摩尔折射率: 75.9979 cm^3
• 极化性: 29.595013 Å^3
• 极化表面积: 41.57 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: 1.43
• LOG S: -2.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6