1-(1H-1,3-benzodiazole-5-sulfonyl)-1,4-diazepan-6-ol

• ChemBase ID: 665617
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: S(=O)(=O)(N1CC(O)CNCC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: OC1CNCCN(C1)S(=O)(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C12H16N4O3S/c17-9-6-13-3-4-16(7-9)20(18,19)10-1-2-11-12(5-10)15-8-14-11/h1-2,5,8-9,13,17H,3-4,6-7H2,(H,14,15)
• InChIKey: KGVZITXXSDBOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-sulfonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-sulfonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-benzimidazol-5-ylsulfonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.348019
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.848663
• LogD (pH = 7.4): -1.2016625
• Log P: -0.8533764
• Molar Refractivity: 73.6377 cm^3
• Polarizability: 30.566242 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -0.06
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 1