2-(2,3-difluorophenoxymethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 737809
• Molecular Formular: C20H25F2N3O3
• Molecular Mass: 393.4276064
• Monoisotopic Mass: 393.18639812
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H25F2N3O3/c1-13(2)25-8-6-14(7-9-25)10-23-20(26)16-11-28-18(24-16)12-27-17-5-3-4-15(21)19(17)22/h3-5,11,13-14H,6-10,12H2,1-2H3,(H,23,26)
• InChIKey: ANQHBAJIDDYWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenoxymethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2,3-difluorophenoxymethyl)-N-[(1-isopropylpiperidin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2,3-difluorophenoxy)methyl]-N-[(1-isopropyl-4-piperidinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.215586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85693467
• LogD (pH = 7.4): 0.3065697
• Log P: 2.561466
• Molar Refractivity: 100.6426 cm^3
• Polarizability: 38.073135 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.42
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6