(2E)-3-(2-chlorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase ID: 522569
• Molecular Formular: C26H27ClN2O3
• Molecular Mass: 450.95718
• Monoisotopic Mass: 450.17102041
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)/C=C/c1ccccc1Cl)Cc1ccncc1)C
• InChI: InChI=1S/C26H27ClN2O3/c1-20(19-31-2)32-24-8-5-6-22(16-24)18-29(17-21-12-14-28-15-13-21)26(30)11-10-23-7-3-4-9-25(23)27/h3-16,20H,17-19H2,1-2H3/b11-10+
• InChIKey: MQTCFQGWYVJPDT-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7141447
• LogD (pH = 7.4): 4.822123
• Log P: 4.8237424
• Molar Refractivity: 128.4741 cm^3
• Polarizability: 49.45929 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -5.75
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9