2-({2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 550574
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(NCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O4/c26-18(27)13-22-16-10-5-4-9-15(16)21(28)25-12-6-11-17(25)20-23-19(24-29-20)14-7-2-1-3-8-14/h1-5,7-10,17,22H,6,11-13H2,(H,26,27)
• InChIKey: COYWVUGCXYUELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1784134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.232341
• LogD (pH = 7.4): 0.5058418
• Log P: 3.573144
• Molar Refractivity: 118.4613 cm^3
• Polarizability: 40.144737 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.38
• LOG S: -4.1
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 6