N-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 423706
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCCC1CCNC(=O)C)C
• InChI: InChI=1S/C21H28FN3O3/c1-14-19(13-25-11-5-4-6-17(25)9-10-23-15(2)26)24-21(28-14)16-7-8-18(22)20(12-16)27-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,23,26)
• InChIKey: STGHRSQPTIPZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33553085
• LogD (pH = 7.4): 1.4294873
• Log P: 2.139324
• Molar Refractivity: 115.79 cm^3
• Polarizability: 40.95733 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: 2.66
• LOG S: -3.15
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6