2-methoxy-5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)benzoic acid

• ChemBase ID: 401703
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc2c(CN(C2)C)cc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C20H24N2O3/c1-21(10-14-4-6-16-12-22(2)13-17(16)8-14)11-15-5-7-19(25-3)18(9-15)20(23)24/h4-9H,10-13H2,1-3H3,(H,23,24)
• InChIKey: AHMBZUQRERNPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}methyl)benzoic acid
• Synonyms: 2-methoxy-5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2779863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6076057
• LogD (pH = 7.4): -0.12489163
• Log P: -0.035504565
• Molar Refractivity: 100.03 cm^3
• Polarizability: 38.12318 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.71
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6