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

• ChemBase ID: 598342
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C18H27N7O2/c1-15(27-16-7-6-8-19-12-16)11-20-18(26)14-25-17(21-22-23-25)13-24-9-4-2-3-5-10-24/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H,20,26)
• InChIKey: UKWVLMNMHSHKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821453
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.88130265
• LogD (pH = 7.4): 0.32189772
• Log P: 0.39987868
• Molar Refractivity: 113.7649 cm^3
• Polarizability: 38.904877 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.65
• LOG S: -2.03
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8