2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperazin-1-yl]-1,3-benzoxazole

• ChemBase ID: 472692
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-25-19-8-4-5-15-13-16(14-26-20(15)19)23-9-11-24(12-10-23)21-22-17-6-2-3-7-18(17)27-21/h2-8,16H,9-14H2,1H3
• InChIKey: GLYAXXKIEBRLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperazin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperazin-1-yl]-1,3-benzoxazole
• Synonyms: 2-[4-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1-piperazinyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0814233
• LogD (pH = 7.4): 3.4127727
• Log P: 3.545313
• Molar Refractivity: 102.6703 cm^3
• Polarizability: 40.631104 Å^3
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -3.52
• Polar Surface Area: 50.97 Å^2
• Rotatable Bonds: 2