methyl 4-{[2-(furan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase ID: 692926
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H21N3O5/c1-24-18(23)21-10-8-20(9-11-21)17(22)19-15-6-2-3-7-16(15)26-13-14-5-4-12-25-14/h2-7,12H,8-11,13H2,1H3,(H,19,22)
• InChIKey: XBATYZBZCIPYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(furan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-{[2-(furan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• Synonyms: methyl 4-({[2-(2-furylmethoxy)phenyl]amino}carbonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.85546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6451161
• LogD (pH = 7.4): 1.6451019
• Log P: 1.6451163
• Molar Refractivity: 94.8027 cm^3
• Polarizability: 35.775696 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.69
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5