3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 654544
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1nn(c(n1)C)CCC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H20N6O2/c1-13-6-3-4-8-16(13)26-18-15(7-5-10-19-18)12-20-17(25)9-11-24-14(2)21-22-23-24/h3-8,10H,9,11-12H2,1-2H3,(H,20,25)
• InChIKey: FLDIDWWZHXEURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.815017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7224069
• LogD (pH = 7.4): 1.7224718
• Log P: 1.7224727
• Molar Refractivity: 109.5294 cm^3
• Polarizability: 36.5398 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.28
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7