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

• ChemBase ID: 637190
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: N1(C(=O)CN2Cc3c(CC2)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)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-20-14-29(15-21(2)33-20)16-22-7-8-26-25(13-22)18-30(11-12-32-26)27(31)19-28-10-9-23-5-3-4-6-24(23)17-28/h3-8,13,20-21H,9-12,14-19H2,1-2H3/t20-,21+
• InChIKey: YMLUZEXRVDASRS-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-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: 4-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.07978322
• LogD (pH = 7.4): 2.7047179
• Log P: 3.0242472
• Molar Refractivity: 131.1721 cm^3
• Polarizability: 50.904057 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.03
• LOG S: -2.27
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4