N-(4-hydroxycyclohexyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 273351
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C(=O)(c1cc2nc[nH]c2cc1)NC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)NC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H17N3O2/c18-11-4-2-10(3-5-11)17-14(19)9-1-6-12-13(7-9)16-8-15-12/h1,6-8,10-11,18H,2-5H2,(H,15,16)(H,17,19)
• InChIKey: IURHWAAUHYBZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxycyclohexyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(4-hydroxycyclohexyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(4-hydroxycyclohexyl)-1H-1,3-benzodiazole-5-carboxamide

Database IDs

• MDL Number: MFCD12471138
• PubChem SID: 164329261
• PubChem CID: 43389276

CALCULATED PROPERTIES

• Acid pKa: 11.758127
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6486174
• LogD (pH = 7.4): 0.7449321
• Log P: 0.74637234
• Molar Refractivity: 71.6273 cm^3
• Polarizability: 28.415829 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%