2-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 534281
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H25FN4O2/c1-15-21(28-24(31-15)17-11-10-16(30-2)13-18(17)25)14-29-12-6-5-9-22(29)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-8,10-11,13,22H,5-6,9,12,14H2,1-2H3,(H,26,27)
• InChIKey: FKVFRWZEHSRXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3420312
• LogD (pH = 7.4): 4.2517524
• Log P: 4.293588
• Molar Refractivity: 126.4562 cm^3
• Polarizability: 46.27074 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.59
• LOG S: -5.17
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4