3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-(3-hydroxyazetidin-1-yl)propan-1-one

• ChemBase编号: 471104
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C13H14FN3O2/c14-8-1-2-10-11(5-8)16-12(15-10)3-4-13(19)17-6-9(18)7-17/h1-2,5,9,18H,3-4,6-7H2,(H,15,16)
• InChIKey: CVPHFQYZXJSJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-(3-hydroxyazetidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-(3-hydroxyazetidin-1-yl)propan-1-one
• 别名: 1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.900269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.048497256
• LogD (pH = 7.4): 0.18460478
• Log P: 0.18868305
• 摩尔折射率: 66.128 cm^3
• 极化性: 26.476055 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.68
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3