N-[3-(furan-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 775205
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc(c2occc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H21N3O3/c1-14-12-17(22-26-14)18-8-2-3-10-23(18)20(24)21-16-7-4-6-15(13-16)19-9-5-11-25-19/h4-7,9,11-13,18H,2-3,8,10H2,1H3,(H,21,24)
• InChIKey: YHGHGVHNXLSGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4646077
• LogD (pH = 7.4): 3.4646082
• Log P: 3.464609
• Molar Refractivity: 99.4876 cm^3
• Polarizability: 38.130947 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.21
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 3