4-(4-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 417291
• Molecular Formular: C28H31NO6S
• Molecular Mass: 509.61384
• Monoisotopic Mass: 509.18720872
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C28H31NO6S/c1-20-5-3-4-6-26(20)22-15-23-17-29(36(30,31)25-9-7-24(32-2)8-10-25)12-14-34-28(23)27(16-22)35-19-21-11-13-33-18-21/h3-10,15-16,21H,11-14,17-19H2,1-2H3
• InChIKey: VXPDCPKWOXEYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(4-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(4-methoxyphenyl)sulfonyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2859845
• LogD (pH = 7.4): 4.2859845
• Log P: 4.2859845
• Molar Refractivity: 138.8136 cm^3
• Polarizability: 55.72997 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.25
• LOG S: -3.84
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5