3-{2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 702465
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCN(CC1)C1CCc3c(C1)cccc3)cccc2
• InChI: InChI=1S/C23H27N3O2/c27-23-26(21-7-3-4-8-22(21)28-23)16-13-24-11-14-25(15-12-24)20-10-9-18-5-1-2-6-19(18)17-20/h1-8,20H,9-17H2
• InChIKey: NQTXXVLDRMVCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48297596
• LogD (pH = 7.4): 2.1289353
• Log P: 3.6188154
• Molar Refractivity: 110.3977 cm^3
• Polarizability: 42.761063 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -3.71
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 4