3,5-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 451117
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H22N4O2/c1-15-8-9-20-18(12-15)16(2)21(28-20)22(27)25-19(17-6-4-3-5-7-17)10-11-26-14-23-13-24-26/h3-9,12-14,19H,10-11H2,1-2H3,(H,25,27)
• InChIKey: PFCMIDADKUVDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1624365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.540546
• LogD (pH = 7.4): 3.5407877
• Log P: 3.5407908
• Molar Refractivity: 120.1488 cm^3
• Polarizability: 41.711544 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -6.01
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6