4-[(2,5-dimethoxyphenyl)carbamoyl]morpholine-2-carboxylic acid

• ChemBase ID: 403078
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: C(=O)(N1CC(C(=O)O)OCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCOC(C1)C(=O)O)OC
• InChI: InChI=1S/C14H18N2O6/c1-20-9-3-4-11(21-2)10(7-9)15-14(19)16-5-6-22-12(8-16)13(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: ORUTYHOZQZLXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dimethoxyphenyl)carbamoyl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[(2,5-dimethoxyphenyl)carbamoyl]morpholine-2-carboxylic acid
• Synonyms: 4-{[(2,5-dimethoxyphenyl)amino]carbonyl}-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0246832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9591696
• LogD (pH = 7.4): -2.9907525
• Log P: 0.4808594
• Molar Refractivity: 77.2219 cm^3
• Polarizability: 29.378408 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -1.84
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4