2-[(2-methoxyethyl)(methyl)amino]-2-(naphthalen-2-yl)acetic acid

• ChemBase ID: 329742
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(C(C(=O)O)N(CCOC)C)cc2c(cc1)cccc2
• Canonical SMILES: COCCN(C(c1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C16H19NO3/c1-17(9-10-20-2)15(16(18)19)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,15H,9-10H2,1-2H3,(H,18,19)
• InChIKey: PJEVFBSTRINDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)(methyl)amino]-2-(naphthalen-2-yl)acetic acid
• IUPAC Traditional name: [(2-methoxyethyl)(methyl)amino](naphthalen-2-yl)acetic acid
• Synonyms: [(2-methoxyethyl)(methyl)amino](2-naphthyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7416364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18031819
• LogD (pH = 7.4): -0.18540509
• Log P: -0.18040912
• Molar Refractivity: 77.9243 cm^3
• Polarizability: 31.615147 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -5.44
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6