2-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine

• ChemBase ID: 681961
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(F)ccc1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H18FN5O2/c20-14-5-3-4-13(10-14)11-15-12-25(8-9-27-15)19(26)17-7-2-1-6-16(17)18-21-23-24-22-18/h1-7,10,15H,8-9,11-12H2,(H,21,22,23,24)
• InChIKey: WGEBYRAOEBRRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine
• Synonyms: 2-(3-fluorobenzyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3594277
• LogD (pH = 7.4): 0.9464278
• Log P: 2.548901
• Molar Refractivity: 110.6207 cm^3
• Polarizability: 36.96177 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.69
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4