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

• ChemBase ID: 346624
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: CCC1CN(CC(=O)NCc2cc(F)ccc2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H27FN2O3/c1-4-19-13-25(12-17-10-20(27-3)7-8-21(17)28-19)14-22(26)24-11-16-9-18(23)6-5-15(16)2/h5-10,19H,4,11-14H2,1-3H3,(H,24,26)
• InChIKey: YWWWSNOZWRIXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6852975
• LogD (pH = 7.4): 3.600137
• Log P: 3.6421857
• Molar Refractivity: 107.1746 cm^3
• Polarizability: 41.270107 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: 4.77
• LOG S: -3.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4