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

• ChemBase ID: 442810
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C(Oc2c(ccc(c2)C)C)C)ccc1
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-12-7-8-13(2)17(9-12)26-14(3)19(25)20-11-15-5-4-6-16(10-15)18-21-23-24-22-18/h4-10,14H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)
• InChIKey: VNKJGOKILYFSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2211897
• LogD (pH = 7.4): 1.71248
• Log P: 3.3109314
• Molar Refractivity: 111.8758 cm^3
• Polarizability: 38.03371 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -4.21
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6