3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase编号: 686398
• 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)NC(c2ccncc2)CC)ccc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C18H21N3O4S/c1-2-17(13-6-8-19-9-7-13)20-18(23)14-4-3-5-16(10-14)26(24,25)21-11-15(22)12-21/h3-10,15,17,22H,2,11-12H2,1H3,(H,20,23)
• InChIKey: ATSNKXGPSXQFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[1-(pyridin-4-yl)propyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(1-pyridin-4-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.9578285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63678217
• LogD (pH = 7.4): 0.74338776
• Log P: 0.7449833
• 摩尔折射率: 97.3764 cm^3
• 极化性: 38.109432 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.41
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5