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

• ChemBase ID: 769556
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(nc([nH]c1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1[nH]cc(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C15H17N3O2/c1-10-16-8-13(17-10)15(19)18(2)9-12-7-11-5-3-4-6-14(11)20-12/h3-6,8,12H,7,9H2,1-2H3,(H,16,17)
• InChIKey: ZSTQLYCWZYBSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3786417
• LogD (pH = 7.4): 1.4050014
• Log P: 1.4053885
• Molar Refractivity: 75.4853 cm^3
• Polarizability: 28.66253 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.97
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3