5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 351797
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(C2Oc3c(OC2)cccc3)n(ncn1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCn1ncnc1C1COc2c(O1)cccc2
• InChI: InChI=1S/C18H17N3O2/c1-2-6-14(7-3-1)10-11-21-18(19-13-20-21)17-12-22-15-8-4-5-9-16(15)23-17/h1-9,13,17H,10-12H2
• InChIKey: UDHXNABMJHLZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2504318
• LogD (pH = 7.4): 3.2504487
• Log P: 3.250449
• Molar Refractivity: 98.1454 cm^3
• Polarizability: 33.271317 Å^3
• Polar Surface Area: 49.17 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: 2.87
• LOG S: -3.89
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4