1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-propoxyethan-1-one

• ChemBase ID: 722727
• Molecular Formular: C13H23N5O3
• Molecular Mass: 297.35342
• Monoisotopic Mass: 297.18008962
• SMILES: n1nc(c[nH]1)CN1CC(CN(C(=O)COCCC)CC1)O
• Canonical SMILES: CCCOCC(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C13H23N5O3/c1-2-5-21-10-13(20)18-4-3-17(8-12(19)9-18)7-11-6-14-16-15-11/h6,12,19H,2-5,7-10H2,1H3,(H,14,15,16)
• InChIKey: WLZUSIXURZLFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-propoxyethan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-propoxyethanone
• Synonyms: 1-(propoxyacetyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3193533
• LogD (pH = 7.4): -0.955638
• Log P: -0.9316896
• Molar Refractivity: 78.1327 cm^3
• Polarizability: 29.909603 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.51
• LOG S: -2.24
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 6