2-(2,6-dimethoxyphenyl)-2-[(furan-2-ylmethyl)(methyl)amino]acetic acid

• ChemBase ID: 625052
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(C(N(Cc2occc2)C)C(=O)O)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N(Cc1ccco1)C)C(=O)O)OC
• InChI: InChI=1S/C16H19NO5/c1-17(10-11-6-5-9-22-11)15(16(18)19)14-12(20-2)7-4-8-13(14)21-3/h4-9,15H,10H2,1-3H3,(H,18,19)
• InChIKey: SCCLCHQCQDWLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenyl)-2-[(furan-2-ylmethyl)(methyl)amino]acetic acid
• IUPAC Traditional name: (2,6-dimethoxyphenyl)[(furan-2-ylmethyl)(methyl)amino]acetic acid
• Synonyms: (2,6-dimethoxyphenyl)[(2-furylmethyl)(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.987449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19759496
• LogD (pH = 7.4): -1.0615637
• Log P: 0.3471868
• Molar Refractivity: 80.3605 cm^3
• Polarizability: 31.25362 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -5.91
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 7