2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]propanamide

• ChemBase ID: 605403
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(c(nnn1)CNC(=O)C(COc1c(C)cccc1)O)c1ccccc1
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-13-7-5-6-10-16(13)26-12-15(24)18(25)19-11-17-20-21-22-23(17)14-8-3-2-4-9-14/h2-10,15,24H,11-12H2,1H3,(H,19,25)
• InChIKey: WLPCPNBQKJLXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• Synonyms: 2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5806308
• LogD (pH = 7.4): 1.5806231
• Log P: 1.5806309
• Molar Refractivity: 97.278 cm^3
• Polarizability: 36.902054 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.94
• LOG S: -4.29
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7