2-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase ID: 367891
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: N1(C(c2c(ccc(c2)OC)OC)C(=O)O)Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C(N1CCc2c(C1)cccc2)C(=O)O)OC
• InChI: InChI=1S/C19H21NO4/c1-23-15-7-8-17(24-2)16(11-15)18(19(21)22)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: LXTZXYRAXDUULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinolin-2-yl(2,5-dimethoxyphenyl)acetic acid
• Synonyms: 3,4-dihydroisoquinolin-2(1H)-yl(2,5-dimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2514495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33325312
• LogD (pH = 7.4): 0.27888644
• Log P: 0.33372712
• Molar Refractivity: 91.2792 cm^3
• Polarizability: 35.386772 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -6.54
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5