(2E)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 317524
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)/C=C/c1cccs1
• InChI: InChI=1S/C26H29N3O3S/c30-26(10-9-25-8-4-18-33-25)29(21-23-6-1-2-11-27-23)20-22-5-3-7-24(19-22)32-17-14-28-12-15-31-16-13-28/h1-11,18-19H,12-17,20-21H2/b10-9+
• InChIKey: VHGOUBBPESHCHX-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4426332
• LogD (pH = 7.4): 3.5722446
• Log P: 3.6445956
• Molar Refractivity: 131.6683 cm^3
• Polarizability: 50.72714 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -3.61
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 10