3-{1-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid

• ChemBase ID: 358391
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(C(=O)c1noc(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H19N3O4/c1-11(2)14-8-13(18-23-14)16(22)19(7-5-15(20)21)10-12-4-3-6-17-9-12/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,21)
• InChIKey: AJLSGLHZFYRWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• IUPAC Traditional name: 3-[1-(5-isopropyl-1,2-oxazol-3-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• Synonyms: N-[(5-isopropyl-3-isoxazolyl)carbonyl]-N-(3-pyridinylmethyl)-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8686726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16243772
• LogD (pH = 7.4): -1.7755069
• Log P: 0.44467223
• Molar Refractivity: 83.3848 cm^3
• Polarizability: 31.25707 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.27
• LOG S: -1.29
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7