(2E)-N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 821847
• Molecular Formular: C25H24FNO3S
• Molecular Mass: 437.5263632
• Monoisotopic Mass: 437.14609285
• SMILES: N(C(=O)/C=C/c1sccc1)(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)/C=C/c1cccs1)C1CC1
• InChI: InChI=1S/C25H24FNO3S/c1-29-24-15-19(6-12-23(24)30-17-18-4-7-20(26)8-5-18)16-27(21-9-10-21)25(28)13-11-22-3-2-14-31-22/h2-8,11-15,21H,9-10,16-17H2,1H3/b13-11+
• InChIKey: BXYSTCCQJIXBRD-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4312468
• LogD (pH = 7.4): 5.431247
• Log P: 5.431247
• Molar Refractivity: 121.1446 cm^3
• Polarizability: 46.058823 Å^3
• Polar Surface Area: 38.77 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: 5.03
• LOG S: -6.58
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8