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

• ChemBase ID: 528112
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1occc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccco1)Cc1ccccc1
• InChI: InChI=1S/C22H23NO3/c24-21(13-17-5-2-1-3-6-17)18-8-9-22-19(14-18)15-23(10-12-26-22)16-20-7-4-11-25-20/h1-9,11,14,21,24H,10,12-13,15-16H2
• InChIKey: NCWWYZXPKWCEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.217506
• LogD (pH = 7.4): 3.5447297
• Log P: 3.6757178
• Molar Refractivity: 101.9521 cm^3
• Polarizability: 39.43741 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: -3.82
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 5