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

• ChemBase ID: 758791
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: N1(Cc2cc(C(c3ccccc3)OCC)ccc2OCC1)C1CCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C1CCC1
• InChI: InChI=1S/C22H27NO2/c1-2-24-22(17-7-4-3-5-8-17)18-11-12-21-19(15-18)16-23(13-14-25-21)20-9-6-10-20/h3-5,7-8,11-12,15,20,22H,2,6,9-10,13-14,16H2,1H3
• InChIKey: FZODQJUXLSVGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1145504
• LogD (pH = 7.4): 3.869205
• Log P: 4.5124044
• Molar Refractivity: 101.5056 cm^3
• Polarizability: 39.78807 Å^3
• Polar Surface Area: 21.7 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: 4.44
• LOG S: -4.21
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3