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

• ChemBase ID: 629750
• Molecular Formular: C28H29FN2O3S
• Molecular Mass: 492.6048632
• Monoisotopic Mass: 492.18829202
• SMILES: N(C(=O)/C=C/c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccccc1F)/C=C/c1cccs1
• InChI: InChI=1S/C28H29FN2O3S/c29-25-11-2-1-8-22(25)15-17-34-23-9-5-7-21(19-23)20-31(26-12-3-4-16-30-28(26)33)27(32)14-13-24-10-6-18-35-24/h1-2,5-11,13-14,18-19,26H,3-4,12,15-17,20H2,(H,30,33)/b14-13+/t26-/m0/s1
• InChIKey: CITZPFNYICQFJI-ODUIWNOOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.369054
• LogD (pH = 7.4): 5.3690543
• Log P: 5.3690543
• Molar Refractivity: 136.916 cm^3
• Polarizability: 52.046032 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.64
• LOG S: -5.77
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9