4-[(4-methoxy-2-methylphenyl)methyl]-3-propylmorpholine

• ChemBase ID: 698019
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: N1(Cc2c(cc(cc2)OC)C)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1ccc(cc1C)OC
• InChI: InChI=1S/C16H25NO2/c1-4-5-15-12-19-9-8-17(15)11-14-6-7-16(18-3)10-13(14)2/h6-7,10,15H,4-5,8-9,11-12H2,1-3H3
• InChIKey: RQSNVDGJIYVFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-2-methylphenyl)methyl]-3-propylmorpholine
• IUPAC Traditional name: 4-[(4-methoxy-2-methylphenyl)methyl]-3-propylmorpholine
• Synonyms: 4-(4-methoxy-2-methylbenzyl)-3-propylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2787712
• LogD (pH = 7.4): 2.9766243
• Log P: 3.4355583
• Molar Refractivity: 78.7234 cm^3
• Polarizability: 30.836943 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -2.77
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5