2-[(2-carbamoylmorpholin-4-yl)methyl]benzoic acid

• ChemBase ID: 741910
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C1(C(=O)N)CN(Cc2c(C(=O)O)cccc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C13H16N2O4/c14-12(16)11-8-15(5-6-19-11)7-9-3-1-2-4-10(9)13(17)18/h1-4,11H,5-8H2,(H2,14,16)(H,17,18)
• InChIKey: RLPMZSPPFMLBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carbamoylmorpholin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(2-carbamoylmorpholin-4-yl)methyl]benzoic acid
• Synonyms: 2-{[2-(aminocarbonyl)morpholin-4-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1788535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.404273
• LogD (pH = 7.4): -2.7648582
• Log P: -2.401942
• Molar Refractivity: 68.5835 cm^3
• Polarizability: 26.449316 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.16
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4