(2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

• ChemBase ID: 341362
• Molecular Formular: C20H20FNO2
• Molecular Mass: 325.3767032
• Monoisotopic Mass: 325.14780711
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C20H20FNO2/c1-24-19-10-5-16(6-11-19)14-22(18-8-9-18)20(23)12-7-15-3-2-4-17(21)13-15/h2-7,10-13,18H,8-9,14H2,1H3/b12-7+
• InChIKey: ATUQWDDWQUZQNC-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• Synonyms: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-(4-methoxybenzyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9515636
• LogD (pH = 7.4): 3.951564
• Log P: 3.951564
• Molar Refractivity: 93.1789 cm^3
• Polarizability: 35.28637 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.88
• LOG S: -4.53
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5