2-[(3-fluorophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholine

• ChemBase ID: 674701
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCOC(C2)Cc2cccc(c2)F)cc2c1OCO2
• InChI: InChI=1S/C20H22FNO4/c1-23-18-9-15(10-19-20(18)26-13-25-19)11-22-5-6-24-17(12-22)8-14-3-2-4-16(21)7-14/h2-4,7,9-10,17H,5-6,8,11-13H2,1H3
• InChIKey: NDOOVTPVSJZPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholine
• Synonyms: 2-(3-fluorobenzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4928496
• LogD (pH = 7.4): 3.3422503
• Log P: 3.3773077
• Molar Refractivity: 95.1595 cm^3
• Polarizability: 37.043327 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -2.43
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4