2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 663268
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCCOC(C)C
• InChI: InChI=1S/C18H29N3O4/c1-13(2)24-10-4-7-19-17(22)11-16-18(23)20-8-9-21(16)12-15-6-5-14(3)25-15/h5-6,13,16H,4,7-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: AZCFRSGXVLOIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(3-isopropoxypropyl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6620038
• LogD (pH = 7.4): 0.0068738353
• Log P: 0.027695362
• Molar Refractivity: 95.3003 cm^3
• Polarizability: 36.839886 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -1.63
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8