1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase ID: 441180
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12c(N3CC(COc4cc(OC)ccc4)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-17-23-18-19(21-13-22-20(18)27-17)24-9-5-6-14(11-24)12-26-16-8-4-7-15(10-16)25-2/h4,7-8,10,13-14H,3,5-6,9,11-12H2,1-2H3
• InChIKey: IBGWDLIHLMFFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC Traditional name: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methoxyphenoxymethyl)piperidine
• Synonyms: 2-ethyl-7-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2864122
• LogD (pH = 7.4): 3.286614
• Log P: 3.2866166
• Molar Refractivity: 102.3163 cm^3
• Polarizability: 39.245434 Å^3
• Polar Surface Area: 73.51 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: 2.61
• LOG S: -4.11
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6