N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 485291
• Molecular Formular: C31H34N2O5
• Molecular Mass: 514.61206
• Monoisotopic Mass: 514.2467722
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)OC
• InChI: InChI=1S/C31H34N2O5/c1-36-25-14-15-29(37-2)27(19-25)31(35)33(28-9-5-6-16-32-30(28)34)20-21-10-12-24(13-11-21)38-26-17-22-7-3-4-8-23(22)18-26/h3-4,7-8,10-15,19,26,28H,5-6,9,16-18,20H2,1-2H3,(H,32,34)/t28-/m0/s1
• InChIKey: WGGBGVWXYLQBCX-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2,5-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5925264
• LogD (pH = 7.4): 4.5925264
• Log P: 4.5925264
• Molar Refractivity: 145.9702 cm^3
• Polarizability: 56.067352 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.28
• LOG S: -6.14
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6