2-phenyl-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 515550
• Molecular Formular: C25H23NO2
• Molecular Mass: 369.45562
• Monoisotopic Mass: 369.17287898
• SMILES: [C@H]1(C(=O)N2Cc3c(OC(C2)c2ccccc2)cccc3)[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H23NO2/c27-25(22-15-21(22)18-9-3-1-4-10-18)26-16-20-13-7-8-14-23(20)28-24(17-26)19-11-5-2-6-12-19/h1-14,21-22,24H,15-17H2/t21-,22+,24?/m0/s1
• InChIKey: LVTSPAFZHMYIKK-JCVDRHSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-phenyl-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-phenyl-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7972
• LogD (pH = 7.4): 4.7972
• Log P: 4.7972
• Molar Refractivity: 109.6917 cm^3
• Polarizability: 42.8571 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.21
• LOG S: -5.96
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3