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

• ChemBase ID: 672162
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)CCCNC/C(=C/c1ccccc1)/C)C(=O)N1CCOCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CNCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-17(14-18-6-3-2-4-7-18)15-21-8-5-9-25-16-19(22-23-25)20(26)24-10-12-27-13-11-24/h2-4,6-7,14,16,21H,5,8-13,15H2,1H3/b17-14+
• InChIKey: VCULOFLZYCXVSH-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-2-methyl-3-phenylprop-2-en-1-yl]({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine
• IUPAC Traditional name: [(2E)-2-methyl-3-phenylprop-2-en-1-yl]({3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl})amine
• Synonyms: (2E)-2-methyl-N-{3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-3-phenyl-2-propen-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -3.38
• Polar Surface Area: 72.28 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4293903
• LogD (pH = 7.4): -0.42608193
• Log P: 1.7588787
• Molar Refractivity: 117.6957 cm^3
• Polarizability: 40.198006 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8