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

• ChemBase ID: 551015
• Molecular Formular: C15H17N5O4
• Molecular Mass: 331.32658
• Monoisotopic Mass: 331.12805405
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC(C(=O)O)OCC2)cc1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C15H17N5O4/c1-10-16-17-18-20(10)12-4-2-11(3-5-12)8-14(21)19-6-7-24-13(9-19)15(22)23/h2-5,13H,6-9H2,1H3,(H,22,23)
• InChIKey: QWWWOUAONAIWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.865849
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7553095
• LogD (pH = 7.4): -3.347575
• Log P: -0.116668165
• Molar Refractivity: 85.2612 cm^3
• Polarizability: 32.098217 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.28
• LOG S: -3.17
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 4