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

• ChemBase ID: 761295
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1occc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccco1)c1ccccc1C
• InChI: InChI=1S/C21H21NO3/c1-15-5-2-3-7-19(15)16-11-17-13-22(14-18-6-4-9-24-18)8-10-25-21(17)20(23)12-16/h2-7,9,11-12,23H,8,10,13-14H2,1H3
• InChIKey: LDWSZUVFIMRQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8927603
• LogD (pH = 7.4): 4.1238894
• Log P: 4.2272477
• Molar Refractivity: 98.2567 cm^3
• Polarizability: 38.95875 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -3.6
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 3