(2R,6S)-2,6-dimethyl-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase ID: 850395
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: c1(nc(on1)CN1C[C@@H](O[C@@H](C1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H25N3O5/c1-11-8-21(9-12(2)25-11)10-15-19-18(20-26-15)13-6-7-14(22-3)17(24-5)16(13)23-4/h6-7,11-12H,8-10H2,1-5H3/t11-,12+
• InChIKey: XVXZGXHZNSUQEL-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.690136 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6540998
• LogD (pH = 7.4): 2.1744738
• Log P: 2.1874878
• Molar Refractivity: 107.2566 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 8
• H Donor: 0
• Log P: 1.24
• LOG S: -1.61