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

• ChemBase ID: 756609
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NCc1ncccc1C
• InChI: InChI=1S/C19H17N5O2/c1-13-5-4-8-20-17(13)10-21-19(25)16-9-14(26-23-16)11-24-12-22-15-6-2-3-7-18(15)24/h2-9,12H,10-11H2,1H3,(H,21,25)
• InChIKey: UVULXSXKOBXEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7135901
• LogD (pH = 7.4): 2.0476418
• Log P: 2.0540605
• Molar Refractivity: 96.3751 cm^3
• Polarizability: 37.12215 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -4.78
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5