N-benzyl{[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]amino}sulfonamide

• ChemBase编号: 493089
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: S(=O)(=O)(Nc1ccc(Oc2nnn[nH]2)cc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccc(cc1)Oc1nnn[nH]1)NCc1ccccc1
• InChI: InChI=1S/C14H14N6O3S/c21-24(22,15-10-11-4-2-1-3-5-11)18-12-6-8-13(9-7-12)23-14-16-19-20-17-14/h1-9,15,18H,10H2,(H,16,17,19,20)
• InChIKey: VESQFXPESXIBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl{[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]amino}sulfonamide
• 别名: N-benzyl-N'-[4-(1H-tetrazol-5-yloxy)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 1.6578995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.33045745
• LogD (pH = 7.4): -0.33335856
• Log P: 1.2634803
• 摩尔折射率: 88.9999 cm^3
• 极化性: 34.05515 Å^3
• 极化表面积: 121.89 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: 6
• 质子供体: 3
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 5