5-methoxy-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 323816
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n1c(onc1C(C)C)C1N(Cc2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N3O4/c1-10(2)15-17-16(23-18-15)12-5-4-6-19(12)8-11-7-13(20)14(21-3)9-22-11/h7,9-10,12H,4-6,8H2,1-3H3
• InChIKey: UTUHCORLSBPDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-5-methoxypyran-4-one
• Synonyms: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0848038
• LogD (pH = 7.4): 2.2591558
• Log P: 2.2619002
• Molar Refractivity: 87.4115 cm^3
• Polarizability: 32.2406 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.02
• LOG S: -1.39
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 5