4-{[6-hydroxy-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 338139
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: N1(C(=O)c2nonc2)CC(CN(Cc2ccc(C(=O)O)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nonc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c21-13-9-19(8-11-1-3-12(4-2-11)16(23)24)5-6-20(10-13)15(22)14-7-17-25-18-14/h1-4,7,13,21H,5-6,8-10H2,(H,23,24)
• InChIKey: VHVHDYCWTQIXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-hydroxy-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[6-hydroxy-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 4-{[6-hydroxy-4-(1,2,5-oxadiazol-3-ylcarbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6829324
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.714889
• LogD (pH = 7.4): -3.1120584
• Log P: -2.7200556
• 摩尔折射率: 88.8098 cm^3
• 极化性: 32.828396 Å^3
• 极化表面积: 120.0 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: 8
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.15
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 4