N-{[3-(cyclopentyloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 429220
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N([C@H]1CCCCNC1=O)Cc1cccc(c1)OC1CCCC1)OC
• InChI: InChI=1S/C27H34N2O5/c1-32-21-13-14-25(33-2)23(17-21)27(31)29(24-12-5-6-15-28-26(24)30)18-19-8-7-11-22(16-19)34-20-9-3-4-10-20/h7-8,11,13-14,16-17,20,24H,3-6,9-10,12,15,18H2,1-2H3,(H,28,30)/t24-/m0/s1
• InChIKey: FIAQXFUSVSAGFX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8344386
• LogD (pH = 7.4): 3.8344383
• Log P: 3.8344386
• Molar Refractivity: 130.036 cm^3
• Polarizability: 50.321068 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.77
• LOG S: -4.81
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6