1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 645774
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: c12c(CN3CC(CN(C(=O)c4[nH]nnc4)CC3)O)cccc1non2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnn[nH]1)Cc1cccc2c1non2
• InChI: InChI=1S/C15H17N7O3/c23-11-8-21(7-10-2-1-3-12-14(10)19-25-18-12)4-5-22(9-11)15(24)13-6-16-20-17-13/h1-3,6,11,23H,4-5,7-9H2,(H,16,17,20)
• InChIKey: PVNVQVZUJBDORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9077334
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2599483
• LogD (pH = 7.4): -1.9250004
• Log P: -1.8471937
• Molar Refractivity: 89.5537 cm^3
• Polarizability: 33.878777 Å^3
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.23
• LOG S: -1.96
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 3