2-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase ID: 685301
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(c(O)ccc2)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-15(9-5-11-17(13)24)20(25)23-12-6-10-16(23)19-21-18(22-26-19)14-7-3-2-4-8-14/h2-5,7-9,11,16,24H,6,10,12H2,1H3
• InChIKey: SMJAHNQYFKKBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol
• Synonyms: 2-methyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.275081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.060118
• LogD (pH = 7.4): 4.0544624
• Log P: 4.0601907
• Molar Refractivity: 109.205 cm^3
• Polarizability: 37.149796 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -3.4
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3