3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 835994
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC(C1)c1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H17FN4O/c19-13-4-5-15-16(9-13)22-17(21-15)6-7-18(24)23-10-12(11-23)14-3-1-2-8-20-14/h1-5,8-9,12H,6-7,10-11H2,(H,21,22)
• InChIKey: FVZQIHFIALJLAZ-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-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• 别名: 5-fluoro-2-[3-oxo-3-(3-pyridin-2-ylazetidin-1-yl)propyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3264658
• LogD (pH = 7.4): 1.5921099
• Log P: 1.5966204
• 摩尔折射率: 86.8553 cm^3
• 极化性: 34.516087 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4