2-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)benzoic acid

• ChemBase ID: 357731
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(c1c(CN(CCC2OCCCC2)C)cccc1)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CCC1CCCCO1
• InChI: InChI=1S/C16H23NO3/c1-17(10-9-14-7-4-5-11-20-14)12-13-6-2-3-8-15(13)16(18)19/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,18,19)
• InChIKey: XVCOWDJBOCRXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)benzoic acid
• Synonyms: 2-({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2822795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23702297
• LogD (pH = 7.4): -0.23930503
• Log P: -0.23565875
• Molar Refractivity: 79.578 cm^3
• Polarizability: 30.710266 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.43
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6