2-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase ID: 763429
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(COc1ccc(CN(CC2OCCCC2)C)cc1)O
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(=O)O)CC1CCCCO1
• InChI: InChI=1S/C16H23NO4/c1-17(11-15-4-2-3-9-20-15)10-13-5-7-14(8-6-13)21-12-16(18)19/h5-8,15H,2-4,9-12H2,1H3,(H,18,19)
• InChIKey: JFOMNASCQFBXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxyacetic acid
• Synonyms: (4-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Log P: -0.6332911
• Molar Refractivity: 80.0042 cm^3
• Polarizability: 31.426138 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.1913857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63373923
• LogD (pH = 7.4): -0.65843093

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -4.89
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1