N-(oxolan-2-ylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280992
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1(C(=O)NCC2OCCC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCC1CCCO1
• InChI: InChI=1S/C9H13N3O2/c13-9(12-4-3-10-7-12)11-6-8-2-1-5-14-8/h3-4,7-8H,1-2,5-6H2,(H,11,13)
• InChIKey: QQZGWOSPKAUMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)imidazole-1-carboxamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099733
• PubChem SID: 180666523
• PubChem CID: 43145408

CALCULATED PROPERTIES

• Acid pKa: 15.28714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51727337
• LogD (pH = 7.4): -0.51670283
• Log P: -0.51669556
• Molar Refractivity: 50.1112 cm^3
• Polarizability: 19.390802 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.744

Product Information

• Purity: 95%