2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 502749
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-16-17(20-11-25-16)19(24)23-8-6-13(7-9-23)18-21-14-5-4-12(2)10-15(14)22-18/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: AXLRKGVSGKZCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1015284
• LogD (pH = 7.4): 2.5043929
• Log P: 2.5135102
• Molar Refractivity: 95.1295 cm^3
• Polarizability: 36.90319 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -5.09
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2