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

• ChemBase ID: 828177
• Molecular Formular: C21H22ClNO3S
• Molecular Mass: 403.92228
• Monoisotopic Mass: 403.10089225
• SMILES: N(C(=O)/C=C/c1sccc1)(C1CC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)/C=C/c1cccs1)C1CC1
• InChI: InChI=1S/C21H22ClNO3S/c1-15(22)14-26-20-12-16(5-9-19(20)25-2)13-23(17-6-7-17)21(24)10-8-18-4-3-11-27-18/h3-5,8-12,17H,1,6-7,13-14H2,2H3/b10-8+
• InChIKey: HARYCDURWYDBGI-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5320845
• LogD (pH = 7.4): 4.5320854
• Log P: 4.5320854
• Molar Refractivity: 110.1945 cm^3
• Polarizability: 42.093384 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: 4.5
• LOG S: -5.89
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8