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

• ChemBase ID: 325421
• Molecular Formular: C22H23NO2S
• Molecular Mass: 365.48852
• Monoisotopic Mass: 365.14494998
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H23NO2S/c1-15-5-6-17(16(2)10-15)13-23-7-8-25-22-19(14-23)11-18(12-20(22)24)21-4-3-9-26-21/h3-6,9-12,24H,7-8,13-14H2,1-2H3
• InChIKey: XMOSNEYFOOMVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6080387
• LogD (pH = 7.4): 5.1756043
• Log P: 5.4575706
• Molar Refractivity: 107.7969 cm^3
• Polarizability: 42.522606 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.59
• LOG S: -5.07
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3