2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 835303
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2nocc2)C)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N(Cc1ccon1)C)C(=O)O
• InChI: InChI=1S/C18H22N4O5/c1-21(12-15-6-9-27-20-15)16(17(23)24)13-2-4-14(5-3-13)19-18(25)22-7-10-26-11-8-22/h2-6,9,16H,7-8,10-12H2,1H3,(H,19,25)(H,23,24)
• InChIKey: KDELQKFLTBVVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: [methyl(1,2-oxazol-3-ylmethyl)amino][4-(morpholine-4-carbonylamino)phenyl]acetic acid
• Synonyms: [(isoxazol-3-ylmethyl)(methyl)amino]{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0657066
• LogD (pH = 7.4): -2.3213868
• Log P: -0.8602682
• Molar Refractivity: 98.3706 cm^3
• Polarizability: 36.904613 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.04
• LOG S: -5.28
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6