4-[(2,3-dimethoxyphenyl)methyl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one

• ChemBase ID: 548239
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O5/c1-30-21-9-5-7-18(23(21)31-2)16-26-11-10-25-24(29)19(26)14-22(28)27-12-13-32-20-8-4-3-6-17(20)15-27/h3-9,19H,10-16H2,1-2H3,(H,25,29)
• InChIKey: ATMXLPUTWOUTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(2,3-dimethoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78966
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8607462
• LogD (pH = 7.4): 1.2761568
• Log P: 1.2851306
• Molar Refractivity: 119.6133 cm^3
• Polarizability: 46.54751 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -1.03
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4