(2E)-N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 545536
• Molecular Formular: C27H28N2O2S
• Molecular Mass: 444.58842
• Monoisotopic Mass: 444.18714915
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1)/C=C/c1cccs1
• InChI: InChI=1S/C27H28N2O2S/c30-27(15-14-26-13-7-17-32-26)29(20-24-11-4-5-16-28-24)19-23-10-6-12-25(18-23)31-21-22-8-2-1-3-9-22/h1-2,4-7,10-18,22H,3,8-9,19-21H2/b15-14+
• InChIKey: ISZYOFYFNNKWAG-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.579153
• LogD (pH = 7.4): 5.596586
• Log P: 5.596813
• Molar Refractivity: 131.4363 cm^3
• Polarizability: 50.117107 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.27
• LOG S: -7.07
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9