4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine-2-carboxylic acid

• ChemBase ID: 517161
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C1(C(=O)O)CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CCO1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCOC(C1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-23-14-3-2-12(6-13(14)8-20-11-17-10-18-20)7-19-4-5-24-15(9-19)16(21)22/h2-3,6,10-11,15H,4-5,7-9H2,1H3,(H,21,22)
• InChIKey: RPHKWLIFYOJSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine-2-carboxylic acid
• Synonyms: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7745233
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9902678
• LogD (pH = 7.4): -2.5042546
• Log P: -1.977684
• Molar Refractivity: 98.6584 cm^3
• Polarizability: 33.24063 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.25
• LOG S: -3.48
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6