3-ethyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 699811
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)onc(c1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1onc(c1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-15-11-18(25-21-15)19(23)20-16-7-5-9-22(13-16)12-14-6-4-8-17(10-14)24-2/h4,6,8,10-11,16H,3,5,7,9,12-13H2,1-2H3,(H,20,23)
• InChIKey: PNBIUEAMJOZECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47493336
• LogD (pH = 7.4): 1.9868567
• Log P: 2.2150257
• Molar Refractivity: 96.8771 cm^3
• Polarizability: 36.721592 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -3.35
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4