(2R,6S)-2,6-dimethyl-4-[3-(5-methylfuran-2-yl)benzoyl]morpholine

• ChemBase ID: 431036
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H21NO3/c1-12-7-8-17(22-12)15-5-4-6-16(9-15)18(20)19-10-13(2)21-14(3)11-19/h4-9,13-14H,10-11H2,1-3H3/t13-,14+
• InChIKey: LBJOCYVJAZUAMS-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-[3-(5-methylfuran-2-yl)benzoyl]morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-[3-(5-methylfuran-2-yl)benzoyl]morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-[3-(5-methyl-2-furyl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.792921
• LogD (pH = 7.4): 2.792921
• Log P: 2.792921
• Molar Refractivity: 85.5187 cm^3
• Polarizability: 33.75218 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.44
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2