3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(4-methoxy-2-methylphenyl)benzamide

• ChemBase编号: 752883
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)Nc2c(cc(cc2)OC)C)ccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C18H20N2O5S/c1-12-8-15(25-2)6-7-17(12)19-18(22)13-4-3-5-16(9-13)26(23,24)20-10-14(21)11-20/h3-9,14,21H,10-11H2,1-2H3,(H,19,22)
• InChIKey: PIMCXJXAOSSRQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7147045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6724037
• LogD (pH = 7.4): 1.6724018
• Log P: 1.6724038
• 摩尔折射率: 99.0407 cm^3
• 极化性: 37.95682 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.31
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4