(3S)-3-ethyl-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}morpholine

• ChemBase ID: 700943
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: N1(Cc2cc(c(cc2)OC)COC)[C@H](COCC1)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCOC[C@@H]1CC
• InChI: InChI=1S/C16H25NO3/c1-4-15-12-20-8-7-17(15)10-13-5-6-16(19-3)14(9-13)11-18-2/h5-6,9,15H,4,7-8,10-12H2,1-3H3/t15-/m0/s1
• InChIKey: POLHPKUWBGRBSD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethyl-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: (3S)-3-ethyl-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}morpholine
• Synonyms: (3S)-3-ethyl-4-[4-methoxy-3-(methoxymethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89209014
• LogD (pH = 7.4): 2.2215269
• Log P: 2.353345
• Molar Refractivity: 80.6483 cm^3
• Polarizability: 31.590603 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -1.81
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6