4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]quinazoline

• ChemBase ID: 860422
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2oc3c(c2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)c(ncn2)N1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H20N4O/c1-4-8-20-16(5-1)13-17(26-20)14-24-9-11-25(12-10-24)21-18-6-2-3-7-19(18)22-15-23-21/h1-8,13,15H,9-12,14H2
• InChIKey: BRUREELFSUCDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(1-benzofuran-2-ylmethyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.22
• LOG S: -4.56
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.4928924
• LogD (pH = 7.4): 3.2561593
• Log P: 3.7782812
• Molar Refractivity: 102.9239 cm^3
• Polarizability: 41.238342 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0