N-[(6-methoxynaphthalen-2-yl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 257285
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1(C(=O)NCc2cc3c(cc(cc3)OC)cc2)cncc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CNC(=O)n1cncc1
• InChI: InChI=1S/C16H15N3O2/c1-21-15-5-4-13-8-12(2-3-14(13)9-15)10-18-16(20)19-7-6-17-11-19/h2-9,11H,10H2,1H3,(H,18,20)
• InChIKey: WKQBJWPRRTVIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxynaphthalen-2-yl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(6-methoxynaphthalen-2-yl)methyl]imidazole-1-carboxamide
• Synonyms: N-[(6-methoxy-2-naphthyl)methyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099648
• PubChem SID: 164313195
• PubChem CID: 39869977

CALCULATED PROPERTIES

• Acid pKa: 15.283823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6204163
• LogD (pH = 7.4): 1.6209867
• Log P: 1.6209941
• Molar Refractivity: 79.3825 cm^3
• Polarizability: 31.622852 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%