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

• ChemBase ID: 578024
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)C2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-22(20-10-9-16-5-1-4-8-19(16)28-20)26-13-11-25(12-14-26)21-17-6-2-3-7-18(17)23-15-24-21/h1-8,15,20H,9-14H2
• InChIKey: NIUBWSJLMVSGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.597036
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3484187
• LogD (pH = 7.4): 3.4139893
• Log P: 3.4148948
• Molar Refractivity: 107.4819 cm^3
• Polarizability: 41.94105 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -4.02
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2