2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetic acid

• ChemBase ID: 608540
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1(c2c(CNCC2)ccc1)c1cc(OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17NO3/c19-17(20)11-21-14-5-1-3-12(9-14)15-6-2-4-13-10-18-8-7-16(13)15/h1-6,9,18H,7-8,10-11H2,(H,19,20)
• InChIKey: LPCBUZFYDGYBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxyacetic acid
• Synonyms: [3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.525143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.063845046
• LogD (pH = 7.4): 0.064022
• Log P: 0.06633799
• Molar Refractivity: 80.2996 cm^3
• Polarizability: 32.39175 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -5.16
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4