3-[(oxolan-2-ylmethyl)(2-phenoxyethyl)carbamoyl]benzoic acid

• ChemBase ID: 599823
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C(=O)(N(CC1OCCC1)CCOc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C21H23NO5/c23-20(16-6-4-7-17(14-16)21(24)25)22(15-19-10-5-12-26-19)11-13-27-18-8-2-1-3-9-18/h1-4,6-9,14,19H,5,10-13,15H2,(H,24,25)
• InChIKey: IWYKDALNVVYUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethyl)(2-phenoxyethyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 3-[(oxolan-2-ylmethyl)(2-phenoxyethyl)carbamoyl]benzoic acid
• Synonyms: 3-{[(2-phenoxyethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8822303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3686272
• LogD (pH = 7.4): -0.23122402
• Log P: 2.9914598
• Molar Refractivity: 100.9929 cm^3
• Polarizability: 38.62912 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.87
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8