1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 376970
• Molecular Formular: C15H17Cl2N5O2
• Molecular Mass: 370.23378
• Monoisotopic Mass: 369.07593017
• SMILES: n1nn(cn1)CCCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCCn1cnnn1
• InChI: InChI=1S/C15H17Cl2N5O2/c16-12-4-3-11(8-13(12)17)14-9-21(6-7-24-14)15(23)2-1-5-22-10-18-19-20-22/h3-4,8,10,14H,1-2,5-7,9H2
• InChIKey: XJJODAUXJATXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7706074
• LogD (pH = 7.4): 1.7706076
• Log P: 1.7706076
• Molar Refractivity: 103.6561 cm^3
• Polarizability: 34.801067 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -4.05
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5