2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]benzoic acid

• ChemBase ID: 859413
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(c1c(CN(CC2(CO)CCOCC2)C)cccc1)O
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H23NO4/c1-17(11-16(12-18)6-8-21-9-7-16)10-13-4-2-3-5-14(13)15(19)20/h2-5,18H,6-12H2,1H3,(H,19,20)
• InChIKey: YBURQOVWNZHGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]benzoic acid
• IUPAC Traditional name: 2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]benzoic acid
• Synonyms: 2-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3033102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6410437
• LogD (pH = 7.4): -1.6444489
• Log P: -1.6396403
• Molar Refractivity: 81.3232 cm^3
• Polarizability: 31.342705 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.42