4-[(6-hydroxy-1,4-diazepan-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 564963
• 分子式: C12H16N2O5S
• 平均质量: 300.33084
• 单一同位素质量: 300.07799262
• SMILES: S(=O)(=O)(N1CC(O)CNCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC1CNCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16N2O5S/c15-10-7-13-5-6-14(8-10)20(18,19)11-3-1-9(2-4-11)12(16)17/h1-4,10,13,15H,5-8H2,(H,16,17)
• InChIKey: GDAITFVMDGXVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-hydroxy-1,4-diazepan-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 4-(6-hydroxy-1,4-diazepan-1-ylsulfonyl)benzoic acid
• 别名: 4-[(6-hydroxy-1,4-diazepan-1-yl)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.533695
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9474838
• LogD (pH = 7.4): -3.1691132
• Log P: -2.9534247
• 摩尔折射率: 71.9834 cm^3
• 极化性: 28.674294 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.31
• LOG S: -1.66
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2