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

• ChemBase ID: 771964
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: N1(C(=O)c2n[nH]cc2)[C@H](C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1n[nH]cc1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H19N5O3/c28-20(18-5-3-13-27(18)22(29)17-11-12-23-26-17)24-15-9-7-14(8-10-15)21-25-16-4-1-2-6-19(16)30-21/h1-2,4,6-12,18H,3,5,13H2,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: MFFRFIJSVJYBTJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.258185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.86269
• LogD (pH = 7.4): 2.8621042
• Log P: 2.8627014
• Molar Refractivity: 121.6601 cm^3
• Polarizability: 43.02094 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.34
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4