methyl 4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 415926
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H24N2O4/c1-12-9-21(10-13(2)24-12)11-17-14(3)25-18(20-17)15-5-7-16(8-6-15)19(22)23-4/h5-8,12-13H,9-11H2,1-4H3/t12-,13+
• InChIKey: NCYDHBDVDLXGLM-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8202106
• LogD (pH = 7.4): 2.7380648
• Log P: 2.780464
• Molar Refractivity: 104.9766 cm^3
• Polarizability: 37.15087 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: 2.92
• LOG S: -2.99
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4