N-[3-({[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 458104
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: n1n[nH]c(n1)CCCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H20N6O3/c1-2-14(22)17-11-5-3-6-12(9-11)24-10-15(23)16-8-4-7-13-18-20-21-19-13/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,23)(H,17,22)(H,18,19,20,21)
• InChIKey: CIHXAFOWDYTSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[3-(2-oxo-2-{[3-(1H-tetrazol-5-yl)propyl]amino}ethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.75815606
• LogD (pH = 7.4): -1.3653448
• Log P: 0.22764085
• Molar Refractivity: 90.4692 cm^3
• Polarizability: 32.88593 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.47
• LOG S: -2.53
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 9