2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzoic acid

• ChemBase ID: 782326
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C(=O)(c1c(CN(Cc2ccc(cc2)C)CCOC)cccc1)O
• Canonical SMILES: COCCN(Cc1ccccc1C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23NO3/c1-15-7-9-16(10-8-15)13-20(11-12-23-2)14-17-5-3-4-6-18(17)19(21)22/h3-10H,11-14H2,1-2H3,(H,21,22)
• InChIKey: PBACGOYZAOPCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzoic acid
• Synonyms: 2-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2893922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0332631
• LogD (pH = 7.4): 1.0148422
• Log P: 1.03419
• Molar Refractivity: 92.5542 cm^3
• Polarizability: 35.43197 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: 3.74
• LOG S: -4.68
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8