2-(3,4-dichlorophenyl)-4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}morpholine

• ChemBase ID: 532628
• Molecular Formular: C16H19Cl2N3O2
• Molecular Mass: 356.24696
• Monoisotopic Mass: 355.08543222
• SMILES: n1c(oc(n1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H19Cl2N3O2/c1-10(2)16-20-19-15(23-16)9-21-5-6-22-14(8-21)11-3-4-12(17)13(18)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3
• InChIKey: YZQIXMIGBCCPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0552506
• LogD (pH = 7.4): 3.1089356
• Log P: 3.1096647
• Molar Refractivity: 91.4623 cm^3
• Polarizability: 35.00208 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -3.93
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4