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

• ChemBase ID: 581228
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-22(21-19-7-3-4-8-20(19)27-23-21)25-13-11-24(12-14-25)18-10-9-16-5-1-2-6-17(16)15-18/h1-2,5-6,18H,3-4,7-15H2
• InChIKey: QFPJZBABQROMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7726749
• LogD (pH = 7.4): 3.3542929
• Log P: 3.6424599
• Molar Refractivity: 106.512 cm^3
• Polarizability: 39.875927 Å^3
• Polar Surface Area: 49.58 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: 2.47
• LOG S: -3.97
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2