N-(1,4-oxazepan-6-ylmethyl)-1-phenyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 528984
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1(c(nnn1)NCC1CNCCOC1)c1ccccc1
• Canonical SMILES: C1CNCC(CO1)CNc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H18N6O/c1-2-4-12(5-3-1)19-13(16-17-18-19)15-9-11-8-14-6-7-20-10-11/h1-5,11,14H,6-10H2,(H,15,16,18)
• InChIKey: GQNNITFNMIWILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-1-phenyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-1-phenyl-1,2,3,4-tetrazol-5-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-1-phenyl-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.690621
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.53811
• LogD (pH = 7.4): -1.4635196
• Log P: 0.63858026
• Molar Refractivity: 79.0163 cm^3
• Polarizability: 29.334112 Å^3
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -0.67
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 4