4-[4-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 554147
• Molecular Formular: C21H20N4OS
• Molecular Mass: 376.4747
• Monoisotopic Mass: 376.13578228
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)C2Sc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H20N4OS/c26-21(19-13-15-5-1-4-8-18(15)27-19)25-11-9-24(10-12-25)20-16-6-2-3-7-17(16)22-14-23-20/h1-8,14,19H,9-13H2
• InChIKey: WPNVCAXNFFOJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.41764
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3784046
• LogD (pH = 7.4): 3.4439752
• Log P: 3.4448807
• Molar Refractivity: 109.3242 cm^3
• Polarizability: 42.477352 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.12
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2