2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 848433
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-24-16-3-2-13(6-14(16)9-21-12-18-11-19-21)8-20-4-5-25-10-15(20)7-17(22)23/h2-3,6,11-12,15H,4-5,7-10H2,1H3,(H,22,23)
• InChIKey: JZXSCOBCYGBWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• Synonyms: {4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.27
• LOG S: -3.56
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 103.2827 cm^3
• Polarizability: 35.07154 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.2176623
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8460371
• LogD (pH = 7.4): -2.2641459
• Log P: -1.8421657