4-cyclohexyl-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 552272
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C1)C1CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCCC1)c1cccc(n1)OC
• InChI: InChI=1S/C22H28N2O3/c1-25-20-14-16(19-9-6-10-21(23-19)26-2)13-17-15-24(11-12-27-22(17)20)18-7-4-3-5-8-18/h6,9-10,13-14,18H,3-5,7-8,11-12,15H2,1-2H3
• InChIKey: FWNWIXFVCQEXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclohexyl-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-cyclohexyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5804302
• LogD (pH = 7.4): 3.326742
• Log P: 4.479235
• Molar Refractivity: 105.9563 cm^3
• Polarizability: 42.75059 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.07
• LOG S: -4.05
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 2