2-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)benzoic acid

• ChemBase ID: 786200
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(c1c(CN(CCCC2OCCC2)C)cccc1)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CCCC1CCCO1
• InChI: InChI=1S/C16H23NO3/c1-17(10-4-7-14-8-5-11-20-14)12-13-6-2-3-9-15(13)16(18)19/h2-3,6,9,14H,4-5,7-8,10-12H2,1H3,(H,18,19)
• InChIKey: VYRDQFMYFYNAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)benzoic acid
• Synonyms: 2-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2585285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16438669
• LogD (pH = 7.4): -0.16498722
• Log P: -0.16305141
• Molar Refractivity: 79.6216 cm^3
• Polarizability: 30.710266 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.29
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7