ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase ID: 822183
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1c(onc1COC)CN(Cc1ccc(Oc2ncccn2)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)Oc1ncccn1)CC
• InChI: InChI=1S/C18H21N5O3/c1-3-23(12-17-21-16(13-24-2)22-26-17)11-14-5-7-15(8-6-14)25-18-19-9-4-10-20-18/h4-10H,3,11-13H2,1-2H3
• InChIKey: DUIODCWQALYCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC Traditional name: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• Synonyms: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[4-(pyrimidin-2-yloxy)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3186977
• LogD (pH = 7.4): 2.3075118
• Log P: 2.3589814
• Molar Refractivity: 97.8339 cm^3
• Polarizability: 36.860416 Å^3
• Polar Surface Area: 86.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.05
• LOG S: -1.68
• Polar Surface Area: 86.4 Å^2
• Rotatable Bonds: 9