4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 692588
• Molecular Formular: C26H29NO4S
• Molecular Mass: 451.57776
• Monoisotopic Mass: 451.18172941
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C26H29NO4S/c1-28-22-8-5-19(24(15-22)29-2)16-27-11-12-31-26-21(17-27)13-20(14-25(26)30-3)18-6-9-23(32-4)10-7-18/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: OSFFMOKESZAJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,4-dimethoxybenzyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.759205
• LogD (pH = 7.4): 5.007476
• Log P: 5.112348
• Molar Refractivity: 130.9922 cm^3
• Polarizability: 52.16441 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.9
• LOG S: -4.72
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3