4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 716322
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)OCC3OCCCC3)OCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C31H31N3O5/c1-21-28(29(33-39-21)22-8-3-2-4-9-22)31(35)34-13-15-37-30-25(19-34)16-24(23-10-7-12-32-18-23)17-27(30)38-20-26-11-5-6-14-36-26/h2-4,7-10,12,16-18,26H,5-6,11,13-15,19-20H2,1H3
• InChIKey: LSULASOCMUPNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.3979235
• Log P: 4.398737
• Molar Refractivity: 147.6907 cm^3
• Polarizability: 58.67004 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.339398

供应商提供(Chembridge)

• Log P: 4.99
• LOG S: -5.63
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0