N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 257261
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(C(=O)NCC2Oc3c(OC2)cccc3)cncc1
• Canonical SMILES: O=C(n1cncc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C13H13N3O3/c17-13(16-6-5-14-9-16)15-7-10-8-18-11-3-1-2-4-12(11)19-10/h1-6,9-10H,7-8H2,(H,15,17)
• InChIKey: BYRDGFOAVZPIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)imidazole-1-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099638
• PubChem SID: 164313171
• PubChem CID: 42894583

CALCULATED PROPERTIES

• Acid pKa: 15.285603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43875805
• LogD (pH = 7.4): 0.4393286
• Log P: 0.4393359
• Molar Refractivity: 66.5731 cm^3
• Polarizability: 25.953278 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%