ethyl 3-[2-(4-butanamidophenyl)acetamido]butanoate

• ChemBase ID: 545164
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(NC(CC(=O)OCC)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(CC(=O)OCC)C
• InChI: InChI=1S/C18H26N2O4/c1-4-6-16(21)20-15-9-7-14(8-10-15)12-17(22)19-13(3)11-18(23)24-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: BIUDXHXXYZUPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(4-butanamidophenyl)acetamido]butanoate
• IUPAC Traditional name: ethyl 3-[2-(4-butanamidophenyl)acetamido]butanoate
• Synonyms: ethyl 3-({[4-(butyrylamino)phenyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0448155
• LogD (pH = 7.4): 2.0448155
• Log P: 2.0448155
• Molar Refractivity: 92.8959 cm^3
• Polarizability: 35.609352 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.45
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10