2-[(4-chlorophenyl)methyl]-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-benzoxazole

• ChemBase ID: 477813
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccc(Cl)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-13-11-24(12-14(2)26-13)21(25)16-5-8-19-18(10-16)23-20(27-19)9-15-3-6-17(22)7-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14+
• InChIKey: IAZJIBKKUCNEMX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(4-chlorobenzyl)-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7939558
• LogD (pH = 7.4): 3.7939568
• Log P: 3.7939568
• Molar Refractivity: 103.4744 cm^3
• Polarizability: 40.889217 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.93
• LOG S: -5.3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3