N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 440543
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-11(2)13-7-12(24-18-13)8-16-15(23)10-22-14(17-19-20-22)9-21-5-3-4-6-21/h7,11H,3-6,8-10H2,1-2H3,(H,16,23)
• InChIKey: AEGKSFMEUCYRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.661717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.84438205
• LogD (pH = 7.4): 0.015590026
• Log P: 0.051701088
• Molar Refractivity: 101.4738 cm^3
• Polarizability: 33.235493 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.04
• LOG S: -1.87
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6