2-(2H-1,3-benzodioxol-5-ylformamido)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 219607
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O4/c20-14(17-4-3-11-6-16-8-19-11)7-18-15(21)10-1-2-12-13(5-10)23-9-22-12/h1-2,5-6,8H,3-4,7,9H2,(H,16,19)(H,17,20)(H,18,21)
• InChIKey: WXJURWXTIXTZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylformamido)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylformamido)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164275517
• PubChem CID: 16409503

CALCULATED PROPERTIES

• Acid pKa: 13.07405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2990999
• LogD (pH = 7.4): -0.5620268
• Log P: -0.5099999
• Molar Refractivity: 80.3481 cm^3
• Polarizability: 30.703497 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds