4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 789391
• Molecular Formular: C23H25NO3S
• Molecular Mass: 395.5145
• Monoisotopic Mass: 395.15551467
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C23H25NO3S/c1-15-16(2)21(26-3)7-6-17(15)13-24-8-9-27-23-19(14-24)11-18(12-20(23)25)22-5-4-10-28-22/h4-7,10-12,25H,8-9,13-14H2,1-3H3
• InChIKey: XDHHURWIDBBCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(4-methoxy-2,3-dimethylbenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.628791
• LogD (pH = 7.4): 5.095827
• Log P: 5.299899
• Molar Refractivity: 114.2601 cm^3
• Polarizability: 45.020016 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.46
• LOG S: -4.93
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3