7-[ethoxy(phenyl)methyl]-4-(3-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 536173
• Molecular Formular: C25H24FNO3
• Molecular Mass: 405.4613632
• Monoisotopic Mass: 405.17402185
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C25H24FNO3/c1-2-29-24(18-7-4-3-5-8-18)19-11-12-23-21(15-19)17-27(13-14-30-23)25(28)20-9-6-10-22(26)16-20/h3-12,15-16,24H,2,13-14,17H2,1H3
• InChIKey: ZJMKFNVNBDUHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-(3-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-(3-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-(3-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8260417
• LogD (pH = 7.4): 4.826042
• Log P: 4.826042
• Molar Refractivity: 114.8515 cm^3
• Polarizability: 43.670807 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.67
• LOG S: -5.88
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3