1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine

• ChemBase ID: 314397
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H26N2O4/c1-13-16(12-21-9-5-6-15(11-21)22-2)20-19(25-13)14-7-8-17(23-3)18(10-14)24-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3
• InChIKey: NJLNEWRIUDQHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• IUPAC Traditional name: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• Synonyms: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13294482
• LogD (pH = 7.4): 1.8230639
• Log P: 2.265584
• Molar Refractivity: 106.2203 cm^3
• Polarizability: 37.76278 Å^3
• Polar Surface Area: 56.96 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: 2.26
• LOG S: -2.04
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3