N-(1H-1,3-benzodiazol-2-ylmethyl)furan-2-carboxamide

• ChemBase ID: 258908
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3O2/c17-13(11-6-3-7-18-11)14-8-12-15-9-4-1-2-5-10(9)16-12/h1-7H,8H2,(H,14,17)(H,15,16)
• InChIKey: WFEIYWNIMQWEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)furan-2-carboxamide
• Synonyms: N-(1H-1,3-benzodiazol-2-ylmethyl)furan-2-carboxamide

Database IDs

• MDL Number: MFCD02984493
• PubChem SID: 164314818
• PubChem CID: 659559

CALCULATED PROPERTIES

• Acid pKa: 11.473541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0658815
• LogD (pH = 7.4): 1.1898172
• Log P: 1.1917065
• Molar Refractivity: 65.2741 cm^3
• Polarizability: 25.77878 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%