N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(2-fluorophenyl)acetamide

• ChemBase ID: 344908
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: c12c(OC(CN(C1)CCNC(=O)Cc1c(F)cccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2ccccc2F)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H27FN2O3/c1-3-18-15-25(14-17-12-19(27-2)8-9-21(17)28-18)11-10-24-22(26)13-16-6-4-5-7-20(16)23/h4-9,12,18H,3,10-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: ILSMXOKJIMCQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(2-fluorophenyl)acetamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7692412
• LogD (pH = 7.4): 3.192446
• Log P: 3.365777
• Molar Refractivity: 106.8328 cm^3
• Polarizability: 41.346992 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -3.72
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5