1-{4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol

• ChemBase ID: 339009
• Molecular Formular: C21H26FNO2
• Molecular Mass: 343.4350432
• Monoisotopic Mass: 343.1947573
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1c(F)cccc1
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1ccccc1F)O)C
• InChI: InChI=1S/C21H26FNO2/c1-15(2)11-20(24)16-7-8-21-18(12-16)14-23(9-10-25-21)13-17-5-3-4-6-19(17)22/h3-8,12,15,20,24H,9-11,13-14H2,1-2H3
• InChIKey: LKCDGSLARWWGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• Synonyms: 1-[4-(2-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.8322 cm^3
• Polarizability: 38.224464 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.459427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1468916
• LogD (pH = 7.4): 4.279661
• Log P: 4.355957

供应商提供(Chembridge)

• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.6
• LOG S: -4.01