(1,4-dioxan-2-ylmethyl)[(3-fluoro-4-methoxyphenyl)methyl]methylamine

• ChemBase ID: 486216
• Molecular Formular: C14H20FNO3
• Molecular Mass: 269.3119032
• Monoisotopic Mass: 269.14272173
• SMILES: c1(c(ccc(c1)CN(CC1OCCOC1)C)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN(CC1COCCO1)C
• InChI: InChI=1S/C14H20FNO3/c1-16(9-12-10-18-5-6-19-12)8-11-3-4-14(17-2)13(15)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3
• InChIKey: OSYLWSRRVVDBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)[(3-fluoro-4-methoxyphenyl)methyl]methylamine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)[(3-fluoro-4-methoxyphenyl)methyl]methylamine
• Synonyms: (1,4-dioxan-2-ylmethyl)(3-fluoro-4-methoxybenzyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6732961
• LogD (pH = 7.4): 1.0761935
• Log P: 1.6939644
• Molar Refractivity: 71.0685 cm^3
• Polarizability: 27.603434 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.57
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5