{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine

• ChemBase ID: 742942
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)CCCNCc1c(OCC=C)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCOc1ccccc1CNCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c1-2-12-28-19-7-4-3-6-17(19)15-21-8-5-9-25-16-18(22-23-25)20(26)24-10-13-27-14-11-24/h2-4,6-7,16,21H,1,5,8-15H2
• InChIKey: WRXKXMGOBSDNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: {3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine
• Synonyms: N-[2-(allyloxy)benzyl]-3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6292937
• LogD (pH = 7.4): -0.29831368
• Log P: 1.4791803
• Molar Refractivity: 118.721 cm^3
• Polarizability: 40.812992 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.16
• LOG S: -3.02
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 10