2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-indol-1-yl)propyl]acetamide

• ChemBase ID: 703992
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c27-21(23-8-3-10-25-11-6-18-4-1-2-5-19(18)25)14-20-22(28)24-9-12-26(20)15-17-7-13-29-16-17/h1-2,4-7,11,13,16,20H,3,8-10,12,14-15H2,(H,23,27)(H,24,28)
• InChIKey: OCNAZLCKCTVPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-indol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(indol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[3-(1H-indol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73388076
• LogD (pH = 7.4): 1.291177
• Log P: 1.3058844
• Molar Refractivity: 110.1344 cm^3
• Polarizability: 43.612667 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -2.37
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 8