5-{[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 409512
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(ncc1)c1cc2c(OC(C2)(C)C)cc1)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1c1ccc2c(c1)CC(O2)(C)C)N(C)C
• InChI: InChI=1S/C21H23N3O3/c1-21(2)12-15-11-14(5-7-17(15)27-21)19-22-9-10-24(19)13-16-6-8-18(26-16)20(25)23(3)4/h5-11H,12-13H2,1-4H3
• InChIKey: CXGLATWUUYPFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[2-(2,2-dimethyl-3H-1-benzofuran-5-yl)imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-{[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0838451
• LogD (pH = 7.4): 2.663372
• Log P: 2.6853044
• Molar Refractivity: 113.5937 cm^3
• Polarizability: 39.381992 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.14
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4