4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 473011
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12C(c3cc4c(OC(C4)(C)C)cc3)NCCc2[nH]cn1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H19N3O/c1-16(2)8-11-7-10(3-4-13(11)20-16)14-15-12(5-6-17-14)18-9-19-15/h3-4,7,9,14,17H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: LEBJTQSOBJXCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.023077669
• LogD (pH = 7.4): 1.4232368
• Log P: 1.741583
• Molar Refractivity: 78.2238 cm^3
• Polarizability: 30.206293 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -1.73
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 1