(2E)-3-(2-chlorophenyl)-N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)prop-2-enamide

• ChemBase ID: 560176
• Molecular Formular: C24H26ClNO3
• Molecular Mass: 411.92114
• Monoisotopic Mass: 411.16012138
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C24H26ClNO3/c1-24(15-28-16-24)17-29-21-11-6-18(7-12-21)14-26(20-9-10-20)23(27)13-8-19-4-2-3-5-22(19)25/h2-8,11-13,20H,9-10,14-17H2,1H3/b13-8+
• InChIKey: NRXHZMASAOCYLK-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-cyclopropyl-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6353717
• LogD (pH = 7.4): 4.635372
• Log P: 4.635372
• Molar Refractivity: 115.9489 cm^3
• Polarizability: 44.834347 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.81
• LOG S: -5.4
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8