N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 463222
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cc(no1)CNC(=O)c1cc(CC2CCNCC2)ccc1)c1occc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C21H23N3O3/c25-21(23-14-18-13-20(27-24-18)19-5-2-10-26-19)17-4-1-3-16(12-17)11-15-6-8-22-9-7-15/h1-5,10,12-13,15,22H,6-9,11,14H2,(H,23,25)
• InChIKey: YQSKSCDITIZZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-{[5-(2-furyl)-3-isoxazolyl]methyl}-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8364072
• LogD (pH = 7.4): -0.37949613
• Log P: 2.3951592
• Molar Refractivity: 102.9921 cm^3
• Polarizability: 40.17805 Å^3
• Polar Surface Area: 80.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.73
• LOG S: -4.2
• Polar Surface Area: 80.3 Å^2
• Rotatable Bonds: 6