2-(2-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenoxy)acetic acid

• ChemBase ID: 666502
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(CN(Cc2occc2)CC=C)c(OCC(=O)O)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1OCC(=O)O)Cc1ccco1
• InChI: InChI=1S/C17H19NO4/c1-2-9-18(12-15-7-5-10-21-15)11-14-6-3-4-8-16(14)22-13-17(19)20/h2-8,10H,1,9,11-13H2,(H,19,20)
• InChIKey: XMEHUABQPHXSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenoxyacetic acid
• Synonyms: (2-{[allyl(2-furylmethyl)amino]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7965307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1263427
• LogD (pH = 7.4): -0.2799605
• Log P: 0.11866648
• Molar Refractivity: 83.3147 cm^3
• Polarizability: 32.14721 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -5.95
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 9