1-(5-phenoxyfuran-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 490202
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H21N5O3/c25-19(17-6-7-18(27-17)26-16-4-2-1-3-5-16)23-11-8-22(9-12-23)10-13-24-15-20-14-21-24/h1-7,14-15H,8-13H2
• InChIKey: HKXWYBUUOMDWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenoxyfuran-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(5-phenoxyfuran-2-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(5-phenoxy-2-furoyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6133702
• LogD (pH = 7.4): 1.2899505
• Log P: 1.3112439
• Molar Refractivity: 111.0314 cm^3
• Polarizability: 37.685776 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.85
• LOG S: -3.46
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 6