N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 469206
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-19(22-17-9-15-3-1-2-4-16(15)10-17)11-18-20(25)21-6-7-23(18)12-14-5-8-26-13-14/h1-5,8,13,17-18H,6-7,9-12H2,(H,21,25)(H,22,24)
• InChIKey: FJJYLMMOYHUMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71526015
• LogD (pH = 7.4): 1.2221131
• Log P: 1.2345556
• Molar Refractivity: 97.5442 cm^3
• Polarizability: 37.6892 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -1.69
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5