(2E)-N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropyl-3-(3-fluorophenyl)prop-2-enamide

• ChemBase ID: 793071
• Molecular Formular: C23H23ClFNO3
• Molecular Mass: 415.8850232
• Monoisotopic Mass: 415.1350495
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)/C=C/c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C23H23ClFNO3/c1-16(24)15-29-22-13-18(6-10-21(22)28-2)14-26(20-8-9-20)23(27)11-7-17-4-3-5-19(25)12-17/h3-7,10-13,20H,1,8-9,14-15H2,2H3/b11-7+
• InChIKey: DAAOVBOXHBCZIR-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropyl-3-(3-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropyl-3-(3-fluorophenyl)prop-2-enamide
• Synonyms: (2E)-N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-cyclopropyl-3-(3-fluorophenyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.761905
• LogD (pH = 7.4): 4.7619057
• Log P: 4.7619057
• Molar Refractivity: 113.521 cm^3
• Polarizability: 43.095 Å^3
• Polar Surface Area: 38.77 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: 5.0
• LOG S: -6.35
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8