(2E)-N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 423540
• Molecular Formular: C24H22FNO2S
• Molecular Mass: 407.5003832
• Monoisotopic Mass: 407.13552817
• SMILES: N(C(=O)/C=C/c1sccc1)(C1CC1)Cc1cc(OCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCc1ccccc1F)/C=C/c1cccs1
• InChI: InChI=1S/C24H22FNO2S/c25-23-9-2-1-6-19(23)17-28-21-7-3-5-18(15-21)16-26(20-10-11-20)24(27)13-12-22-8-4-14-29-22/h1-9,12-15,20H,10-11,16-17H2/b13-12+
• InChIKey: PAOLYVRAOJBQLU-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-cyclopropyl-N-{3-[(2-fluorobenzyl)oxy]benzyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.588918
• LogD (pH = 7.4): 5.5889187
• Log P: 5.5889187
• Molar Refractivity: 114.6814 cm^3
• Polarizability: 43.53073 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.29
• LOG S: -6.77
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8