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

• ChemBase ID: 431878
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H26N2O5/c1-14-12-25(13-15(2)29-14)23(26)17-6-7-18-20(11-17)30-22(24-18)10-16-5-8-19(27-3)21(9-16)28-4/h5-9,11,14-15H,10,12-13H2,1-4H3/t14-,15+
• InChIKey: PYSOJCRRGQNERC-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.874567
• LogD (pH = 7.4): 2.8745694
• Log P: 2.8745694
• Molar Refractivity: 111.596 cm^3
• Polarizability: 44.065815 Å^3
• Polar Surface Area: 74.03 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: 3.1
• LOG S: -4.08
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 3