(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 728992
• Molecular Formular: C21H18N6O3
• Molecular Mass: 402.40602
• Monoisotopic Mass: 402.14403847
• SMILES: N1(C(=O)c2ncn[nH]2)[C@H](C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ncn[nH]1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H18N6O3/c28-19(16-5-3-11-27(16)21(29)18-22-12-23-26-18)24-14-9-7-13(8-10-14)20-25-15-4-1-2-6-17(15)30-20/h1-2,4,6-10,12,16H,3,5,11H2,(H,24,28)(H,22,23,26)/t16-/m0/s1
• InChIKey: KYVOVWZFSKDGJQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-1,2,4-triazol-5-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.15232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0829196
• LogD (pH = 7.4): 1.0523899
• Log P: 2.1678762
• Molar Refractivity: 120.6834 cm^3
• Polarizability: 42.150326 Å^3
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -3.43
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 4