4-{2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)formamido]ethyl}benzoic acid

• ChemBase ID: 717326
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-22-13-17-5-3-2-4-16(17)12-18(22)19(23)21-11-10-14-6-8-15(9-7-14)20(24)25/h2-9,18H,10-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: OXDQMFWFUSVSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)formamido]ethyl}benzoic acid
• IUPAC Traditional name: 4-{2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)formamido]ethyl}benzoic acid
• Synonyms: 4-(2-{[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]amino}ethyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.034874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15213813
• LogD (pH = 7.4): -0.21457714
• Log P: 0.14134791
• Molar Refractivity: 97.0829 cm^3
• Polarizability: 37.134037 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.78
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5