1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 398656
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O4/c1-20-14-29(15-21(2)34-20)16-22-7-8-26-24(13-22)18-30(10-12-33-26)27(31)19-28-9-11-32-25-6-4-3-5-23(25)17-28/h3-8,13,20-21H,9-12,14-19H2,1-2H3/t20-,21+
• InChIKey: AVSKFQHPUKWSDR-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.16856378
• LogD (pH = 7.4): 2.4407187
• Log P: 2.6551626
• Molar Refractivity: 132.3567 cm^3
• Polarizability: 51.65456 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.75
• LOG S: -1.77
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4