(2E)-N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide

• ChemBase ID: 522621
• Molecular Formular: C27H31FN2O3
• Molecular Mass: 450.5450432
• Monoisotopic Mass: 450.23187108
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)/C=C/c1cccc(c1)F)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C27H31FN2O3/c28-22-9-5-7-20(17-22)14-15-26(31)30(25-13-3-4-16-29-27(25)32)19-21-8-6-12-24(18-21)33-23-10-1-2-11-23/h5-9,12,14-15,17-18,23,25H,1-4,10-11,13,16,19H2,(H,29,32)/b15-14+/t25-/m0/s1
• InChIKey: BLFZVCSWIPJJEX-MIFWMJNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-(cyclopentyloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• Synonyms: (2E)-N-[3-(cyclopentyloxy)benzyl]-3-(3-fluorophenyl)-N-[(3S)-2-oxo-3-azepanyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7977405
• LogD (pH = 7.4): 4.79774
• Log P: 4.7977405
• Molar Refractivity: 127.0717 cm^3
• Polarizability: 48.66219 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.37
• LOG S: -5.32
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7