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

• ChemBase ID: 499612
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c1(nnn(c1)CCNC/C=C/c1c(OC)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccccc1/C=C/CNCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H25N5O2S/c1-26-18-7-3-2-5-16(18)6-4-8-20-9-10-24-15-17(21-22-24)19(25)23-11-13-27-14-12-23/h2-7,15,20H,8-14H2,1H3/b6-4+
• InChIKey: PIUJKDRXVCIVEB-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1826414
• LogD (pH = 7.4): 0.25209704
• Log P: 1.8775457
• Molar Refractivity: 121.2971 cm^3
• Polarizability: 41.40873 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.34
• LOG S: -4.14
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7