1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 499737
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O2/c25-22(17-23-14-15-26-21-9-5-4-8-20(21)16-23)24-12-10-19(11-13-24)18-6-2-1-3-7-18/h1-10H,11-17H2
• InChIKey: MYPXVCABRWKQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-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-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• Synonyms: 4-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6841985
• LogD (pH = 7.4): 2.7926881
• Log P: 2.8640897
• Molar Refractivity: 104.2767 cm^3
• Polarizability: 40.136703 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -4.88
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3