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

• ChemBase ID: 526128
• Molecular Formular: C23H20N4O3
• Molecular Mass: 400.4299
• Monoisotopic Mass: 400.15354052
• SMILES: N1(C(=O)c2ocnc2)[C@H](C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnco1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H20N4O3/c28-22(20-6-3-11-27(20)23(29)21-13-24-14-30-21)25-17-9-7-15(8-10-17)19-12-16-4-1-2-5-18(16)26-19/h1-2,4-5,7-10,12-14,20,26H,3,6,11H2,(H,25,28)/t20-/m0/s1
• InChIKey: BPHKAPPLDQEKKM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.329158
• LogD (pH = 7.4): 2.3291576
• Log P: 2.3291583
• Molar Refractivity: 113.2651 cm^3
• Polarizability: 44.55824 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.27
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4