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

• ChemBase ID: 608298
• Molecular Formular: C18H16ClN5O2
• Molecular Mass: 369.80494
• Monoisotopic Mass: 369.09925246
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H16ClN5O2/c19-13-7-5-12(6-8-13)16-11-24(9-10-26-16)18(25)15-4-2-1-3-14(15)17-20-22-23-21-17/h1-8,16H,9-11H2,(H,20,21,22,23)
• InChIKey: PJEMVQPECHCVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1331887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.532105
• LogD (pH = 7.4): 1.1191093
• Log P: 2.7215827
• Molar Refractivity: 110.4541 cm^3
• Polarizability: 37.315475 Å^3
• Polar Surface Area: 84.0 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: 1.42
• LOG S: -3.11
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3