1-(furan-2-ylmethyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 438888
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O4/c1-25-15-4-5-18-17(11-15)22-19(27-18)12-21-20(24)14-6-8-23(9-7-14)13-16-3-2-10-26-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,21,24)
• InChIKey: QALXFDLCQGQHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.4513212
• Molar Refractivity: 99.1603 cm^3
• Polarizability: 39.537766 Å^3
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.57137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2800595
• LogD (pH = 7.4): 0.49079505

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -3.43
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1