5-(2,4-difluorophenoxymethyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 572914
• Molecular Formular: C20H25F2N3O3
• Molecular Mass: 393.4276064
• Monoisotopic Mass: 393.18639812
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCCN1CCCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCCN1CCCCC1)C
• InChI: InChI=1S/C20H25F2N3O3/c1-24(8-5-11-25-9-3-2-4-10-25)20(26)18-13-16(28-23-18)14-27-19-7-6-15(21)12-17(19)22/h6-7,12-13H,2-5,8-11,14H2,1H3
• InChIKey: KIJXOZMMRRQPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[3-(1-piperidinyl)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49395034
• LogD (pH = 7.4): 1.0841442
• Log P: 2.7228112
• Molar Refractivity: 102.4124 cm^3
• Polarizability: 38.079056 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -3.63
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8