3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 553109
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c28-23(26-11-5-14-30-15-13-26)17-22-24(29)25-10-12-27(22)18-19-6-4-9-21(16-19)31-20-7-2-1-3-8-20/h1-4,6-9,16,22H,5,10-15,17-18H2,(H,25,29)
• InChIKey: YPUMXRLFEAWBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8602333
• LogD (pH = 7.4): 1.5262994
• Log P: 1.5469427
• Molar Refractivity: 117.7608 cm^3
• Polarizability: 45.931885 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.82
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6