N1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}propane-1,3-diamine

• ChemBase ID: 728059
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCCN)cc1
• Canonical SMILES: NCCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H21N5O3/c1-24-14-6-3-5-13(16(14)25-2)17-22-18(26-23-17)12-7-8-15(21-11-12)20-10-4-9-19/h3,5-8,11H,4,9-10,19H2,1-2H3,(H,20,21)
• InChIKey: AQJQXZKXUOJMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}propane-1,3-diamine
• IUPAC Traditional name: N1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}propane-1,3-diamine
• Synonyms: N-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.773346
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2724508
• LogD (pH = 7.4): -0.32502413
• Log P: 2.0314374
• Molar Refractivity: 121.2788 cm^3
• Polarizability: 38.330902 Å^3
• Polar Surface Area: 108.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.1
• LOG S: -3.43
• Polar Surface Area: 108.32 Å^2
• Rotatable Bonds: 8