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

• ChemBase ID: 388003
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N2CCSCC2)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C17H23N3O4S/c21-16(22)15(19-7-11-25-12-8-19)13-1-3-14(4-2-13)18-17(23)20-5-9-24-10-6-20/h1-4,15H,5-12H2,(H,18,23)(H,21,22)
• InChIKey: SARDNDCCYMUUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0778211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6291544
• LogD (pH = 7.4): -1.6516356
• Log P: -1.6289806
• Molar Refractivity: 98.1983 cm^3
• Polarizability: 37.29444 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: 0.47
• LOG S: -4.34
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4