8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 568288
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c1(ncc(s1)CN1Cc2c(OC(C1)C)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2S/c1-15-12-23(13-17-8-9-18(24-2)10-20(17)25-15)14-19-11-22-21(26-19)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: LRTPJLLHJIFLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 4.78
• LOG S: -3.83
• Polar Surface Area: 34.59 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6049995
• LogD (pH = 7.4): 4.139389
• Log P: 4.3848257
• Molar Refractivity: 114.6836 cm^3
• Polarizability: 41.172543 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4