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

• ChemBase ID: 422436
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C18H27N7O2/c26-18(20-9-6-12-27-16-7-5-8-19-13-16)15-25-17(21-22-23-25)14-24-10-3-1-2-4-11-24/h5,7-8,13H,1-4,6,9-12,14-15H2,(H,20,26)
• InChIKey: SHKSFMFHPUHJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[3-(3-pyridinyloxy)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919417
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.239954
• LogD (pH = 7.4): -0.03474875
• Log P: 0.0432634
• Molar Refractivity: 114.2115 cm^3
• Polarizability: 38.905075 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.67
• LOG S: -1.9
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 9