3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[3-(pyridin-3-yl)propyl]benzamide

• ChemBase编号: 522067
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCCCc2cnccc2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c22-16-12-21(13-16)26(24,25)17-7-1-6-15(10-17)18(23)20-9-3-5-14-4-2-8-19-11-14/h1-2,4,6-8,10-11,16,22H,3,5,9,12-13H2,(H,20,23)
• InChIKey: OUKKDJKTQOUTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[3-(pyridin-3-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[3-(pyridin-3-yl)propyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(3-pyridin-3-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.928855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4466599
• LogD (pH = 7.4): 0.5377845
• Log P: 0.5391157
• 摩尔折射率: 97.7896 cm^3
• 极化性: 38.11219 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.11
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6