4-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 817149
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H21N5O4/c1-11(2)16-20-18(27-21-16)12-5-4-8-22(12)14(24)9-23-15(25)10-26-13-6-3-7-19-17(13)23/h3,6-7,11-12H,4-5,8-10H2,1-2H3/t12-/m0/s1
• InChIKey: SVYCSPDKKGQRNX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.106146
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2197434
• LogD (pH = 7.4): 1.220004
• Log P: 1.2200073
• Molar Refractivity: 95.4656 cm^3
• Polarizability: 36.063736 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.01
• LOG S: -3.21
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 4