[(2E)-3-(furan-2-yl)prop-2-en-1-yl]({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amine

• ChemBase ID: 684634
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(nnn(c1)CCNC/C=C/c1occc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCNC/C=C/c1ccco1)N1CCSCC1
• InChI: InChI=1S/C16H21N5O2S/c22-16(20-8-11-24-12-9-20)15-13-21(19-18-15)7-6-17-5-1-3-14-4-2-10-23-14/h1-4,10,13,17H,5-9,11-12H2/b3-1+
• InChIKey: LRJZNVJWJIQAQI-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl]({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amine
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl]({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl})amine
• Synonyms: (2E)-3-(2-furyl)-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9317595
• LogD (pH = 7.4): -0.44410503
• Log P: 1.0954635
• Molar Refractivity: 107.2248 cm^3
• Polarizability: 35.782738 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -3.57
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7