2-{2-chloro-4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 720791
• 分子式: C13H16ClNO4
• 平均质量: 285.72344
• 单一同位素质量: 285.07678568
• SMILES: N1(CC(C1)O)Cc1cc(c(OC(C(=O)O)C)cc1)Cl
• Canonical SMILES: OC1CN(C1)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C13H16ClNO4/c1-8(13(17)18)19-12-3-2-9(4-11(12)14)5-15-6-10(16)7-15/h2-4,8,10,16H,5-7H2,1H3,(H,17,18)
• InChIKey: TWRRIFNLCRDALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{2-chloro-4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{2-chloro-4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9787989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.983406
• LogD (pH = 7.4): -1.843922
• Log P: -0.7732469
• 摩尔折射率: 70.4407 cm^3
• 极化性: 27.787722 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.12
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5