2-{4-[(2-acetamidoethyl)carbamoyl]phenoxy}acetamide

• ChemBase ID: 691085
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: C(=O)(c1ccc(OCC(=O)N)cc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C13H17N3O4/c1-9(17)15-6-7-16-13(19)10-2-4-11(5-3-10)20-8-12(14)18/h2-5H,6-8H2,1H3,(H2,14,18)(H,15,17)(H,16,19)
• InChIKey: KCFRHYVVIZJRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-acetamidoethyl)carbamoyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[(2-acetamidoethyl)carbamoyl]phenoxy}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-4-(2-amino-2-oxoethoxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.561821
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4172059
• LogD (pH = 7.4): -1.4172056
• Log P: -1.4172056
• Molar Refractivity: 71.7967 cm^3
• Polarizability: 27.387455 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.04
• LOG S: -1.66
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7