2-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 555843
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)Cn1cnc2c1cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C18H18N6O2/c1-23(7-6-13-8-20-21-9-13)18(25)15-11-26-17(22-15)10-24-12-19-14-4-2-3-5-16(14)24/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,20,21)
• InChIKey: SDRWYOSCNSAJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94611347
• LogD (pH = 7.4): 1.2183902
• Log P: 1.2238721
• Molar Refractivity: 96.069 cm^3
• Polarizability: 36.753735 Å^3
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.78
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 6