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

• ChemBase ID: 429693
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccco1
• InChI: InChI=1S/C21H19NO4/c1-14-4-6-15(7-5-14)16-11-17-13-22(21(24)19-3-2-9-25-19)8-10-26-20(17)18(23)12-16/h2-7,9,11-12,23H,8,10,13H2,1H3
• InChIKey: QMEIZTOXVMZFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5838127
• LogD (pH = 7.4): 3.5814285
• Log P: 3.5838432
• Molar Refractivity: 98.5858 cm^3
• Polarizability: 38.401855 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: 3.06
• LOG S: -4.36
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2