2-{[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]formamido}acetamide

• ChemBase ID: 638783
• Molecular Formular: C11H16N4O4
• Molecular Mass: 268.26914
• Monoisotopic Mass: 268.11715501
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(=O)N
• Canonical SMILES: NC(=O)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C11H16N4O4/c12-10(16)6-13-11(17)9-5-8(19-14-9)7-15-1-3-18-4-2-15/h5H,1-4,6-7H2,(H2,12,16)(H,13,17)
• InChIKey: HQVILCCGYCKJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]formamido}acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0589547
• LogD (pH = 7.4): -1.8907384
• Log P: -1.888104
• Molar Refractivity: 66.5046 cm^3
• Polarizability: 24.918493 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.04
• LOG S: 0.13
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 5