methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 757591
• Molecular Formular: C16H16Cl2N2O4
• Molecular Mass: 371.21524
• Monoisotopic Mass: 370.04871236
• SMILES: c1(nc(oc1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H16Cl2N2O4/c1-22-16(21)13-9-24-15(19-13)8-20-4-5-23-14(7-20)10-2-3-11(17)12(18)6-10/h2-3,6,9,14H,4-5,7-8H2,1H3
• InChIKey: WKGVGKQDYVTQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0528314
• LogD (pH = 7.4): 3.0923293
• Log P: 2.8928568
• Molar Refractivity: 89.2573 cm^3
• Polarizability: 34.92925 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -3.3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5