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

• ChemBase ID: 632870
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c1-12-7-8-14(25-12)10-20-19(24)17-9-15(26-22-17)11-23-13(2)21-16-5-3-4-6-18(16)23/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: MNDVSEDLYBSECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.657806 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.143766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4104208
• LogD (pH = 7.4): 2.0384521
• Log P: 2.0597122
• Molar Refractivity: 95.9943 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -5.22