4-{5-[(4-methanesulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

• ChemBase编号: 723435
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(no2)c2ccc(C(=O)O)cc2)CCC1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O5S/c1-26(23,24)20-8-2-7-19(9-10-20)11-14-17-15(18-25-14)12-3-5-13(6-4-12)16(21)22/h3-6H,2,7-11H2,1H3,(H,21,22)
• InChIKey: CKUVLFKFLNDLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methanesulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid
• IUPAC传统名: 4-{5-[(4-methanesulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid
• 别名: 4-(5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6904807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6354796
• LogD (pH = 7.4): -2.6462626
• Log P: -1.571364
• 摩尔折射率: 105.9988 cm^3
• 极化性: 37.146984 Å^3
• 极化表面积: 116.84 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: 1
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4