ethyl {[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]carbamoyl}formate

• ChemBase ID: 223835
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)OCC)cc2)n(ccn1)C
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H15N3O4/c1-3-22-15(21)14(20)17-11-6-4-10(5-7-11)12(19)13-16-8-9-18(13)2/h4-9H,3H2,1-2H3,(H,17,20)
• InChIKey: MMPLJTQUSIITKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[4-(1-methylimidazole-2-carbonyl)phenyl]carbamoyl}formate

Database IDs

• PubChem SID: 164279745
• PubChem CID: 49652529

CALCULATED PROPERTIES

• Acid pKa: 10.407656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.832726
• LogD (pH = 7.4): 1.8480791
• Log P: 1.8486897
• Molar Refractivity: 80.1378 cm^3
• Polarizability: 29.942898 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds