N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 466180
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-25-18-11-6-5-10-16(18)23-20(25)12-7-13-22-21(26)17-14-19(27-24-17)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,22,26)
• InChIKey: KYCJMUBMQGYFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.014229
• LogD (pH = 7.4): 3.1954927
• Log P: 3.1984322
• Molar Refractivity: 103.318 cm^3
• Polarizability: 41.32707 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.33
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6