N-[(5-fluoro-2-methylphenyl)methyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 491782
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: c12c(CN(CCC(=O)NCc3c(ccc(c3)F)C)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H27FN2O3/c1-15-4-6-19(23)10-18(15)12-24-22(26)8-9-25-13-16(2)28-21-11-20(27-3)7-5-17(21)14-25/h4-7,10-11,16H,8-9,12-14H2,1-3H3,(H,24,26)
• InChIKey: IJDLGUVRAJBYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9261482
• LogD (pH = 7.4): 2.6856627
• Log P: 3.356676
• Molar Refractivity: 107.35 cm^3
• Polarizability: 41.271015 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -4.62
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5