1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one

• ChemBase ID: 489000
• Molecular Formular: C29H26N2O3
• Molecular Mass: 450.52834
• Monoisotopic Mass: 450.1943427
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(cc(c2)c2cnccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1ccccc1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C29H26N2O3/c1-33-26-18-24(23-13-8-14-30-19-23)17-25-20-31(15-16-34-28(25)26)29(32)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,17-19,27H,15-16,20H2,1H3
• InChIKey: CHULOSQHFOCZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one
• IUPAC Traditional name: 1-[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-diphenylethanone
• Synonyms: 4-(diphenylacetyl)-9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5360093
• LogD (pH = 7.4): 4.594539
• Log P: 4.5953526
• Molar Refractivity: 132.2 cm^3
• Polarizability: 52.488117 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -4.97
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4