1-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 442583
• Molecular Formular: C19H18N6O3
• Molecular Mass: 378.38462
• Monoisotopic Mass: 378.14403847
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6O3/c1-12-18(23-28-22-12)16-7-4-8-25(16)19(26)14-10-27-17(21-14)9-24-11-20-13-5-2-3-6-15(13)24/h2-3,5-6,10-11,16H,4,7-9H2,1H3
• InChIKey: OFPRJAZCXUTESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazol-2-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7728503
• LogD (pH = 7.4): 1.0449879
• Log P: 1.050468
• Molar Refractivity: 99.3528 cm^3
• Polarizability: 37.976646 Å^3
• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.94
• LOG S: -2.99
• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 4