5-(1H-1,3-benzodiazol-1-ylmethyl)-N-benzyl-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 841433
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H18N4O2/c1-23(12-15-7-3-2-4-8-15)20(25)18-11-16(26-22-18)13-24-14-21-17-9-5-6-10-19(17)24/h2-11,14H,12-13H2,1H3
• InChIKey: HEULSOBEQUOBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-benzyl-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-benzyl-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-benzyl-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.617953
• LogD (pH = 7.4): 2.8948863
• Log P: 2.9005156
• Molar Refractivity: 98.9097 cm^3
• Polarizability: 38.09719 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -3.8
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5