4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}morpholine-2-carboxamide

• ChemBase ID: 671542
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(C(=O)N)OCC2)cc1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C13H16N6O2/c14-12(20)11-8-19(5-6-21-11)7-9-1-3-10(4-2-9)13-15-17-18-16-13/h1-4,11H,5-8H2,(H2,14,20)(H,15,16,17,18)
• InChIKey: GJTVDFZUGIFLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.49059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9472783
• LogD (pH = 7.4): 0.15803026
• Log P: 0.15163454
• Molar Refractivity: 88.6895 cm^3
• Polarizability: 29.43286 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.58
• LOG S: -2.12
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 4