4-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 775460
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c26-20(18-15-6-2-4-8-17(15)27-23-18)25-11-9-24(10-12-25)19-14-5-1-3-7-16(14)21-13-22-19/h1,3,5,7,13H,2,4,6,8-12H2
• InChIKey: LPEWEOVRRKZWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.95602
• LogD (pH = 7.4): 3.0215902
• Log P: 3.022496
• Molar Refractivity: 103.1181 cm^3
• Polarizability: 38.725986 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -2.4
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2