ethyl 4-{[(1-oxo-1,3-dihydro-2-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase ID: 603040
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc3c(C(=O)OC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C17H21N3O5/c1-2-24-17(23)20-7-5-12(6-8-20)18-16(22)19-13-3-4-14-11(9-13)10-25-15(14)21/h3-4,9,12H,2,5-8,10H2,1H3,(H2,18,19,22)
• InChIKey: XMXHLEPQIKGPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1-oxo-1,3-dihydro-2-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-({[(1-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8855905
• LogD (pH = 7.4): 0.88558847
• Log P: 0.88559055
• Molar Refractivity: 91.1688 cm^3
• Polarizability: 34.19018 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4