2-(azocan-1-yl)-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 463211
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N2CCCCCCC2)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N1CCCCCCC1)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c24-19(25)18(22-10-4-2-1-3-5-11-22)16-6-8-17(9-7-16)21-20(26)23-12-14-27-15-13-23/h6-9,18H,1-5,10-15H2,(H,21,26)(H,24,25)
• InChIKey: DZPRWEOOONJLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: azocan-1-yl[4-(morpholine-4-carbonylamino)phenyl]acetic acid
• Synonyms: azocan-1-yl{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2872627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25367558
• LogD (pH = 7.4): -0.25413772
• Log P: -0.25367382
• Molar Refractivity: 104.1822 cm^3
• Polarizability: 39.73128 Å^3
• Polar Surface Area: 82.11 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: 1.88
• LOG S: -5.61
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4