4-(furan-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 679614
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1ccoc1
• InChI: InChI=1S/C21H19NO4/c1-14-4-2-3-5-18(14)16-10-17-12-22(21(24)15-6-8-25-13-15)7-9-26-20(17)19(23)11-16/h2-6,8,10-11,13,23H,7,9,12H2,1H3
• InChIKey: ORBBXDZGHUWWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(furan-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-furoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6638112
• LogD (pH = 7.4): 3.6613913
• Log P: 3.6638422
• Molar Refractivity: 98.7083 cm^3
• Polarizability: 38.39912 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.22
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2