1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxamide

• ChemBase ID: 692328
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H21N3O5/c1-24-13-3-2-4-14(9-13)25-11-16-20-15(10-26-16)18(23)21-7-5-12(6-8-21)17(19)22/h2-4,9-10,12H,5-8,11H2,1H3,(H2,19,22)
• InChIKey: LDFQLAGWPONAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxamide
• Synonyms: 1-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34744498
• LogD (pH = 7.4): 0.34744504
• Log P: 0.347445
• Molar Refractivity: 92.3373 cm^3
• Polarizability: 35.402225 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.53
• LOG S: -1.82
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 6