2-methoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid

• ChemBase ID: 406563
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c(C)cccc1)CC=C)OC
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H23NO3/c1-4-11-21(14-17-8-6-5-7-15(17)2)13-16-9-10-19(24-3)18(12-16)20(22)23/h4-10,12H,1,11,13-14H2,2-3H3,(H,22,23)
• InChIKey: KBOSVDUUWFFHCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid
• Synonyms: 5-{[allyl(2-methylbenzyl)amino]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2822552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6548576
• LogD (pH = 7.4): 1.6206292
• Log P: 1.6552857
• Molar Refractivity: 97.1366 cm^3
• Polarizability: 37.022133 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -5.35
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8