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

• ChemBase ID: 375468
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)17-10-15(21-26-17)16-7-4-8-22(16)19(25)13-5-3-6-14(9-13)20-11-18(23)24/h3,5-6,9-10,12,16,20H,4,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: SRYHDNFMLVQAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2161481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13307986
• LogD (pH = 7.4): -1.2498094
• Log P: 1.28538
• Molar Refractivity: 98.1722 cm^3
• Polarizability: 36.21005 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.61
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6