4-[(6-methylpyridin-2-yl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 833198
• Molecular Formular: C22H22N2O
• Molecular Mass: 330.42288
• Monoisotopic Mass: 330.17321333
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O/c1-17-8-7-12-20(23-17)15-24-14-19-11-5-6-13-21(19)25-22(16-24)18-9-3-2-4-10-18/h2-13,22H,14-16H2,1H3
• InChIKey: CQPGQYPKBSFQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methylpyridin-2-yl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(6-methylpyridin-2-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(6-methyl-2-pyridinyl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4700127
• LogD (pH = 7.4): 3.9079034
• Log P: 4.0893292
• Molar Refractivity: 99.9027 cm^3
• Polarizability: 39.265938 Å^3
• Polar Surface Area: 25.36 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: 4.49
• LOG S: -4.24
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3