N-(2,4-difluorophenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 384400
• 分子式: C16H14F2N2O4S
• 平均质量: 368.3551664
• 单一同位素质量: 368.06423438
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)Nc2c(cc(cc2)F)F)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C16H14F2N2O4S/c17-11-4-5-15(14(18)7-11)19-16(22)10-2-1-3-13(6-10)25(23,24)20-8-12(21)9-20/h1-7,12,21H,8-9H2,(H,19,22)
• InChIKey: PIPHSTBLJHKFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-(3-hydroxyazetidin-1-ylsulfonyl)benzamide
• 别名: N-(2,4-difluorophenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.7793455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6020553
• LogD (pH = 7.4): 1.6018853
• Log P: 1.6020575
• 摩尔折射率: 87.9691 cm^3
• 极化性: 33.174423 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3