2,6-dihydroxy-N-[1-(4-methanesulfonylphenyl)propyl]benzamide

• ChemBase编号: 411351
• 分子式: C17H19NO5S
• 平均质量: 349.40146
• 单一同位素质量: 349.09839371
• SMILES: C(=O)(c1c(O)cccc1O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H19NO5S/c1-3-13(11-7-9-12(10-8-11)24(2,22)23)18-17(21)16-14(19)5-4-6-15(16)20/h4-10,13,19-20H,3H2,1-2H3,(H,18,21)
• InChIKey: MDOFOICDQOCVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[1-(4-methanesulfonylphenyl)propyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[1-(4-methanesulfonylphenyl)propyl]benzamide
• 别名: 2,6-dihydroxy-N-{1-[4-(methylsulfonyl)phenyl]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.035587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2430563
• LogD (pH = 7.4): 3.1537302
• Log P: 3.2443106
• 摩尔折射率: 91.5539 cm^3
• 极化性: 35.504734 Å^3
• 极化表面积: 103.7 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: 3
• Log P: 2.8
• LOG S: -3.56
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5