N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase ID: 602999
• Molecular Formular: C13H16N6O2S
• Molecular Mass: 320.37014
• Monoisotopic Mass: 320.10554478
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCSCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCSCC2)cc(c1)n1cnnn1
• InChI: InChI=1S/C13H16N6O2S/c1-21-12-7-10(6-11(8-12)19-9-14-16-17-19)15-13(20)18-2-4-22-5-3-18/h6-9H,2-5H2,1H3,(H,15,20)
• InChIKey: WVZKLGCCAYSUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide
• Synonyms: N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56567454
• LogD (pH = 7.4): 0.565673
• Log P: 0.5656746
• Molar Refractivity: 88.1493 cm^3
• Polarizability: 32.099888 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -1.99
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3