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

• ChemBase ID: 325993
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: CCC1CN(CC(=O)NCc2ccccc2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H28N2O3/c1-4-19-14-24(13-18-11-20(26-3)9-10-21(18)27-19)15-22(25)23-12-17-8-6-5-7-16(17)2/h5-11,19H,4,12-15H2,1-3H3,(H,23,25)
• InChIKey: UFGKKAQONGOJFY-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-[(2-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)methyl]acetamide
• Synonyms: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4821444
• LogD (pH = 7.4): 3.4507394
• Log P: 3.4994838
• Molar Refractivity: 106.9582 cm^3
• Polarizability: 41.61397 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: 4.63
• LOG S: -3.45
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4