N-benzyl-N-ethyl-3-(3-hydroxyazetidin-1-yl)propanamide

• ChemBase编号: 432064
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(CCN1CC(C1)O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CCN1CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-2-17(10-13-6-4-3-5-7-13)15(19)8-9-16-11-14(18)12-16/h3-7,14,18H,2,8-12H2,1H3
• InChIKey: UHQXQAJYSXMAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-3-(3-hydroxyazetidin-1-yl)propanamide
• IUPAC传统名: N-benzyl-N-ethyl-3-(3-hydroxyazetidin-1-yl)propanamide
• 别名: N-benzyl-N-ethyl-3-(3-hydroxyazetidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.793764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65566367
• LogD (pH = 7.4): 0.68777984
• Log P: 0.82499623
• 摩尔折射率: 75.7424 cm^3
• 极化性: 29.523724 Å^3
• 极化表面积: 43.78 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: 1.94
• LOG S: -2.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6