1-{6-[4-(3-methoxybenzoyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane

• ChemBase ID: 839177
• Molecular Formular: C22H27N7O3
• Molecular Mass: 437.49488
• Monoisotopic Mass: 437.21753776
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(C(=O)c3cc(OC)ccc3)CC1)non2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C22H27N7O3/c1-31-17-8-6-7-16(15-17)22(30)29-13-11-28(12-14-29)21-20(27-9-4-2-3-5-10-27)23-18-19(24-21)26-32-25-18/h6-8,15H,2-5,9-14H2,1H3
• InChIKey: RRGROEVXBQIPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-(3-methoxybenzoyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC Traditional name: 1-{6-[4-(3-methoxybenzoyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• Synonyms: 5-(1-azepanyl)-6-[4-(3-methoxybenzoyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: 4.29
• LOG S: -4.08
• Polar Surface Area: 100.72 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.0083873
• LogD (pH = 7.4): 3.0083873
• Log P: 3.0083873
• Molar Refractivity: 124.6488 cm^3
• Polarizability: 44.11643 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 4