4-(2,4-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 543420
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C29H31NO6/c1-19-6-4-5-7-24(19)20-14-21-17-30(29(31)25-9-8-22(32-2)16-26(25)33-3)11-13-35-28(21)27(15-20)36-23-10-12-34-18-23/h4-9,14-16,23H,10-13,17-18H2,1-3H3
• InChIKey: BUGIHKNGKFFKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,4-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,4-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2553744
• LogD (pH = 7.4): 4.2553744
• Log P: 4.2553744
• Molar Refractivity: 137.2137 cm^3
• Polarizability: 53.969273 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.96
• LOG S: -4.85
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4