2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 857572
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(n2nnnc2)ccc1O
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C19H19N5O2/c1-23(17-8-4-6-13-5-2-3-7-15(13)17)19(26)16-11-14(9-10-18(16)25)24-12-20-21-22-24/h2-3,5,7,9-12,17,25H,4,6,8H2,1H3
• InChIKey: DEUVKBNSCQMGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.626157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3680406
• LogD (pH = 7.4): 3.3434725
• Log P: 3.3683634
• Molar Refractivity: 100.64 cm^3
• Polarizability: 37.09064 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -2.96
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3