2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 834310
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(c1c(CN(Cc2ncccc2)CC2OCCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)18-9-2-1-6-15(18)12-21(14-17-8-5-11-24-17)13-16-7-3-4-10-20-16/h1-4,6-7,9-10,17H,5,8,11-14H2,(H,22,23)
• InChIKey: UVVPWOQLPKMWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.336537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.074091345
• LogD (pH = 7.4): -0.3945265
• Log P: -0.07427333
• Molar Refractivity: 92.0451 cm^3
• Polarizability: 35.72059 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -2.27
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7