2-phenyl-1-[4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase ID: 392339
• Molecular Formular: C22H23NO2S
• Molecular Mass: 365.48852
• Monoisotopic Mass: 365.14494998
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1sccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C22H23NO2S/c24-21(13-17-5-2-1-3-6-17)18-8-9-22-19(14-18)15-23(10-11-25-22)16-20-7-4-12-26-20/h1-9,12,14,21,24H,10-11,13,15-16H2
• InChIKey: YVLKEFCCRIMVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• Synonyms: 2-phenyl-1-[4-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5875678
• LogD (pH = 7.4): 4.2028704
• Log P: 4.5283523
• Molar Refractivity: 106.4511 cm^3
• Polarizability: 41.226383 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -4.41
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5