1-[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol

• ChemBase ID: 641145
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cocc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cocc1)Cc1ccccc1
• InChI: InChI=1S/C22H23NO3/c24-21(12-17-4-2-1-3-5-17)19-6-7-22-20(13-19)15-23(9-11-26-22)14-18-8-10-25-16-18/h1-8,10,13,16,21,24H,9,11-12,14-15H2
• InChIKey: PCVVQSGVFOOFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
• Synonyms: 1-[4-(3-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.341564
• LogD (pH = 7.4): 3.6362717
• Log P: 3.7557166
• Molar Refractivity: 102.0746 cm^3
• Polarizability: 39.43663 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -3.45
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 5