[(2-methoxyphenyl)methyl](oxan-4-ylmethyl)propylamine

• ChemBase ID: 854650
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: c1(CN(CC2CCOCC2)CCC)c(OC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1OC)CC1CCOCC1
• InChI: InChI=1S/C17H27NO2/c1-3-10-18(13-15-8-11-20-12-9-15)14-16-6-4-5-7-17(16)19-2/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: RJWOREFRPYLSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl](oxan-4-ylmethyl)propylamine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl](oxan-4-ylmethyl)propylamine
• Synonyms: (2-methoxybenzyl)propyl(tetrahydro-2H-pyran-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3516829
• LogD (pH = 7.4): 0.84781545
• Log P: 3.0580885
• Molar Refractivity: 83.63 cm^3
• Polarizability: 32.760365 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -2.95
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7