1-(3-hydroxyazetidin-1-yl)-2-[(3-methoxyphenyl)amino]butan-1-one

• ChemBase编号: 594498
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)C(Nc2cc(OC)ccc2)CC)CC(C1)O
• Canonical SMILES: CCC(C(=O)N1CC(C1)O)Nc1cccc(c1)OC
• InChI: InChI=1S/C14H20N2O3/c1-3-13(14(18)16-8-11(17)9-16)15-10-5-4-6-12(7-10)19-2/h4-7,11,13,15,17H,3,8-9H2,1-2H3
• InChIKey: PYOMPBDCKXBZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyazetidin-1-yl)-2-[(3-methoxyphenyl)amino]butan-1-one
• IUPAC传统名: 1-(3-hydroxyazetidin-1-yl)-2-[(3-methoxyphenyl)amino]butan-1-one
• 别名: 1-{2-[(3-methoxyphenyl)amino]butanoyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69602346
• LogD (pH = 7.4): 0.6961704
• Log P: 0.69617224
• 摩尔折射率: 73.4266 cm^3
• 极化性: 27.99053 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.03
• LOG S: -2.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5