3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[(4-methoxypyridin-2-yl)methyl]benzamide

• ChemBase编号: 861804
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCc2nccc(c2)OC)ccc1
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C17H19N3O5S/c1-25-15-5-6-18-13(8-15)9-19-17(22)12-3-2-4-16(7-12)26(23,24)20-10-14(21)11-20/h2-8,14,21H,9-11H2,1H3,(H,19,22)
• InChIKey: CPDQVVLHBPFFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58202225
• LogD (pH = 7.4): -0.27623957
• Log P: -0.2703135
• 摩尔折射率: 94.3746 cm^3
• 极化性: 36.992447 Å^3
• 极化表面积: 108.83 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: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.52
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 5