7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 483313
• Molecular Formular: C26H31N3O2S
• Molecular Mass: 449.60824
• Monoisotopic Mass: 449.21369825
• SMILES: n1c(csc1CN1Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-19-13-29(14-20(2)31-19)15-21-8-9-25-23(12-21)16-28(10-11-30-25)17-26-27-24(18-32-26)22-6-4-3-5-7-22/h3-9,12,18-20H,10-11,13-17H2,1-2H3/t19-,20+
• InChIKey: PKVGPEUZSHBPJM-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2908003
• LogD (pH = 7.4): 4.4085207
• Log P: 4.631001
• Molar Refractivity: 129.4619 cm^3
• Polarizability: 51.881065 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -3.1
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5