1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 711816
• Molecular Formular: C16H16Cl2N2O4
• Molecular Mass: 371.21524
• Monoisotopic Mass: 370.04871236
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1onc(c1)O
• InChI: InChI=1S/C16H16Cl2N2O4/c17-12-3-1-10(7-13(12)18)14-9-20(5-6-23-14)16(22)4-2-11-8-15(21)19-24-11/h1,3,7-8,14H,2,4-6,9H2,(H,19,21)
• InChIKey: QOWZBBYMCNVZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7640593
• LogD (pH = 7.4): 1.5535374
• Log P: 2.8893325
• Molar Refractivity: 90.317 cm^3
• Polarizability: 34.501144 Å^3
• Polar Surface Area: 75.8 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: 3.01
• LOG S: -4.48
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 4