(2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 320032
• Molecular Formular: C29H30N2O3S
• Molecular Mass: 486.6251
• Monoisotopic Mass: 486.19771383
• SMILES: N(C(=O)/C=C/c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C29H30N2O3S/c32-28(15-14-26-8-5-17-35-26)31(27-9-3-4-16-30-29(27)33)20-21-10-12-24(13-11-21)34-25-18-22-6-1-2-7-23(22)19-25/h1-2,5-8,10-15,17,25,27H,3-4,9,16,18-20H2,(H,30,33)/b15-14+/t27-/m0/s1
• InChIKey: GSPRRBVKCWNTKG-RTHBMQBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.326008
• LogD (pH = 7.4): 5.326008
• Log P: 5.326008
• Molar Refractivity: 139.6794 cm^3
• Polarizability: 53.414448 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.38
• LOG S: -6.04
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7