3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 526505
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCCc2cnccc2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c21-15-11-20(12-15)25(23,24)16-5-1-4-14(9-16)17(22)19-8-6-13-3-2-7-18-10-13/h1-5,7,9-10,15,21H,6,8,11-12H2,(H,19,22)
• InChIKey: BQZFNFHPUVMUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[2-(pyridin-3-yl)ethyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(2-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.925185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0036556062
• LogD (pH = 7.4): 0.09324145
• Log P: 0.094547085
• 摩尔折射率: 93.1886 cm^3
• 极化性: 36.279537 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: -0.05
• LOG S: -1.8
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5