[(2,3-difluoro-6-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 772735
• Molecular Formular: C14H19F2NO3
• Molecular Mass: 287.3023664
• Monoisotopic Mass: 287.13329991
• SMILES: c1(c(c(ccc1OC)F)F)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(c(c1CN(CC1COCCO1)C)F)F
• InChI: InChI=1S/C14H19F2NO3/c1-17(7-10-9-19-5-6-20-10)8-11-13(18-2)4-3-12(15)14(11)16/h3-4,10H,5-9H2,1-2H3
• InChIKey: ZQYOXRXSVJBWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-difluoro-6-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(2,3-difluoro-6-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: (2,3-difluoro-6-methoxybenzyl)(1,4-dioxan-2-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8595999
• LogD (pH = 7.4): 1.7924752
• Log P: 1.8366663
• Molar Refractivity: 71.2849 cm^3
• Polarizability: 27.349771 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: 1.79
• LOG S: -1.82
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5