3-{5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 489511
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(nc(on1)CCc1cc(c(cc1)OC)OC)c1nnccc1
• Canonical SMILES: COc1cc(CCc2onc(n2)c2cccnn2)ccc1OC
• InChI: InChI=1S/C16H16N4O3/c1-21-13-7-5-11(10-14(13)22-2)6-8-15-18-16(20-23-15)12-4-3-9-17-19-12/h3-5,7,9-10H,6,8H2,1-2H3
• InChIKey: DFJGRXMHKJMKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.208892
• LogD (pH = 7.4): 2.2088938
• Log P: 2.2088938
• Molar Refractivity: 96.1096 cm^3
• Polarizability: 32.129208 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: 2.16
• LOG S: -3.32