2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 772689
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC1CCCO1
• InChI: InChI=1S/C15H26N6O2/c22-15(16-10-13-6-5-9-23-13)12-21-14(17-18-19-21)11-20-7-3-1-2-4-8-20/h13H,1-12H2,(H,16,22)
• InChIKey: URMZDKSRYOBZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104364
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2378441
• LogD (pH = 7.4): -0.101524234
• Log P: -0.024484491
• Molar Refractivity: 99.2055 cm^3
• Polarizability: 33.195854 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -1.25
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6