(2S)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 841753
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2cc3oc(=O)[nH]c3cc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C17H19N5O4/c1-9(2)14-20-15(26-21-14)12-4-3-7-22(12)16(23)18-10-5-6-11-13(8-10)25-17(24)19-11/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,18,23)(H,19,24)/t12-/m0/s1
• InChIKey: LDXNGELVBYWIRH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7181075
• LogD (pH = 7.4): 2.7149732
• Log P: 2.7181478
• Molar Refractivity: 95.2651 cm^3
• Polarizability: 34.395565 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.88
• LOG S: -2.56
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 3