6-[({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 605170
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1(c2c(CNCC3(O)CNCCOC3)cccn2)ncnc1
• Canonical SMILES: OC1(CNCc2cccnc2n2cncn2)CNCCOC1
• InChI: InChI=1S/C14H20N6O2/c21-14(7-15-4-5-22-9-14)8-16-6-12-2-1-3-18-13(12)20-11-17-10-19-20/h1-3,10-11,15-16,21H,4-9H2
• InChIKey: XUFZSQKAJRSXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-[({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3014145
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.9040527
• LogD (pH = 7.4): -3.2313645
• Log P: -0.9817915
• Molar Refractivity: 82.6494 cm^3
• Polarizability: 31.509071 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.98
• LOG S: 0.52
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5