N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase ID: 770855
• Molecular Formular: C30H31FN2O3
• Molecular Mass: 486.5771432
• Monoisotopic Mass: 486.23187108
• SMILES: N(C(=O)Cc1ccc(F)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1ccc(cc1)F)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H31FN2O3/c31-25-12-8-21(9-13-25)17-29(34)33(28-7-3-4-16-32-30(28)35)20-22-10-14-26(15-11-22)36-27-18-23-5-1-2-6-24(23)19-27/h1-2,5-6,8-15,27-28H,3-4,7,16-20H2,(H,32,35)/t28-/m0/s1
• InChIKey: GXXPKVBGVJEGHM-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2-(4-fluorophenyl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0307364
• LogD (pH = 7.4): 5.030736
• Log P: 5.0307364
• Molar Refractivity: 137.3116 cm^3
• Polarizability: 52.738403 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: 5.17
• LOG S: -5.43
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7