N-tert-butyl-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 342293
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NC(C)(C)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NC(C)(C)C)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C22H27FN2O2/c1-22(2,3)24-21(26)12-13-25-14-16-8-4-7-11-19(16)27-20(15-25)17-9-5-6-10-18(17)23/h4-11,20H,12-15H2,1-3H3,(H,24,26)
• InChIKey: SDISVIDJIYQVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: N-tert-butyl-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: N-(tert-butyl)-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3388866
• LogD (pH = 7.4): 3.086915
• Log P: 3.6980777
• Molar Refractivity: 104.9026 cm^3
• Polarizability: 40.659782 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -4.86
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5