N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 718023
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H18N4O3/c1-9(2)14-7-13(20-23-14)16(21)17-8-15-18-11-5-4-10(22-3)6-12(11)19-15/h4-7,9H,8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: JNBVIULTEGJJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -3.07

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.36362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.595442
• LogD (pH = 7.4): 1.807607
• Log P: 1.8112409
• Molar Refractivity: 84.5617 cm^3
• Polarizability: 32.87727 Å^3
• Polar Surface Area: 93.04 Å^2