2-(adamantan-1-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide

• ChemBase ID: 582410
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nnn[nH]1)c1c(NC(=O)CC23CC4CC(C2)CC(C3)C4)cccc1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H23N5O/c25-17(11-19-8-12-5-13(9-19)7-14(6-12)10-19)20-16-4-2-1-3-15(16)18-21-23-24-22-18/h1-4,12-14H,5-11H2,(H,20,25)(H,21,22,23,24)
• InChIKey: UOKLPIXZZHRNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• Synonyms: 2-(1-adamantyl)-N-[2-(1H-tetrazol-5-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1615853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8549001
• LogD (pH = 7.4): 1.4254171
• Log P: 3.0272725
• Molar Refractivity: 108.577 cm^3
• Polarizability: 36.775608 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.59
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4