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

• ChemBase ID: 451238
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1)O
• InChI: InChI=1S/C20H19N3O4/c1-26-14-9-10-17(24)15(12-14)20(25)23-11-5-8-16(23)19-21-18(22-27-19)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,16,24H,5,8,11H2,1H3
• InChIKey: KEISHEWUFAUPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.596867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0139537
• LogD (pH = 7.4): 3.9876602
• Log P: 4.0143
• Molar Refractivity: 110.627 cm^3
• Polarizability: 37.91752 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -3.84
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4