(furan-2-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase ID: 698406
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(c(c(CN(Cc2occc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1ccco1)C
• InChI: InChI=1S/C16H21NO4/c1-17(11-13-6-5-9-21-13)10-12-7-8-14(18-2)16(20-4)15(12)19-3/h5-9H,10-11H2,1-4H3
• InChIKey: CDFGJNALXIAKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• Synonyms: (2-furylmethyl)methyl(2,3,4-trimethoxybenzyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -1.01
• Polar Surface Area: 44.07 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6350003
• LogD (pH = 7.4): 2.0547836
• Log P: 2.2263486
• Molar Refractivity: 80.9938 cm^3
• Polarizability: 31.391047 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 7