2-[1-(2,3-difluoro-4-methylbenzoyl)azetidin-3-yl]pyridine

• ChemBase编号: 508871
• 分子式: C16H14F2N2O
• 平均质量: 288.2919664
• 单一同位素质量: 288.10741952
• SMILES: N1(C(=O)c2c(c(c(cc2)C)F)F)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H14F2N2O/c1-10-5-6-12(15(18)14(10)17)16(21)20-8-11(9-20)13-4-2-3-7-19-13/h2-7,11H,8-9H2,1H3
• InChIKey: NZXPSNZAWPDCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-difluoro-4-methylbenzoyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(2,3-difluoro-4-methylbenzoyl)azetidin-3-yl]pyridine
• 别名: 2-[1-(2,3-difluoro-4-methylbenzoyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6431675
• LogD (pH = 7.4): 2.6757088
• Log P: 2.676141
• 摩尔折射率: 75.1246 cm^3
• 极化性: 27.798717 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.72
• LOG S: -0.62
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2