(2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 720750
• Molecular Formular: C23H21ClN2O2S
• Molecular Mass: 424.94304
• Monoisotopic Mass: 424.1012266
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)/C=C/c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C23H21ClN2O2S/c1-18(24)17-28-21-8-6-19(7-9-21)15-26(16-20-4-2-12-25-14-20)23(27)11-10-22-5-3-13-29-22/h2-14H,1,15-17H2/b11-10+
• InChIKey: BZIHNIFUVZBUAU-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6587405
• LogD (pH = 7.4): 4.7299833
• Log P: 4.730993
• Molar Refractivity: 118.9758 cm^3
• Polarizability: 45.297302 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.48
• LOG S: -5.93
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9