{[5-(2-chlorophenyl)furan-2-yl]methyl}({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine

• ChemBase ID: 576728
• Molecular Formular: C21H24ClN5O3
• Molecular Mass: 429.89996
• Monoisotopic Mass: 429.15676733
• SMILES: c1(nnn(c1)CCCNCc1oc(c2c(Cl)cccc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNCc1ccc(o1)c1ccccc1Cl)N1CCOCC1
• InChI: InChI=1S/C21H24ClN5O3/c22-18-5-2-1-4-17(18)20-7-6-16(30-20)14-23-8-3-9-27-15-19(24-25-27)21(28)26-10-12-29-13-11-26/h1-2,4-7,15,23H,3,8-14H2
• InChIKey: BNHYOMXAFWXDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-chlorophenyl)furan-2-yl]methyl}({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine
• IUPAC Traditional name: {[5-(2-chlorophenyl)furan-2-yl]methyl}({3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl})amine
• Synonyms: N-{[5-(2-chlorophenyl)-2-furyl]methyl}-3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80723983
• LogD (pH = 7.4): 0.77529025
• Log P: 2.1371195
• Molar Refractivity: 125.3045 cm^3
• Polarizability: 44.553276 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.2
• LOG S: -4.39
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8