N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 406363
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C18H19N3O2/c1-11-3-6-15-12(2)17(23-16(15)7-11)18(22)20-9-14-8-19-10-21(14)13-4-5-13/h3,6-8,10,13H,4-5,9H2,1-2H3,(H,20,22)
• InChIKey: AGIXPQNNCCWCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(3-cyclopropylimidazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8991097
• LogD (pH = 7.4): 2.3380568
• Log P: 2.3687744
• Molar Refractivity: 88.3869 cm^3
• Polarizability: 34.032726 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.73
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4