3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)benzamide

• ChemBase ID: 358135
• Molecular Formular: C30H35N3O5
• Molecular Mass: 517.616
• Monoisotopic Mass: 517.25767124
• SMILES: N(C(=O)c1cc(cc(c1)OC)OC)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C30H35N3O5/c1-36-26-17-24(18-27(19-26)37-2)30(35)33(28-9-3-4-15-32-29(28)34)21-23-10-12-25(13-11-23)38-16-6-8-22-7-5-14-31-20-22/h5,7,10-14,17-20,28H,3-4,6,8-9,15-16,21H2,1-2H3,(H,32,34)/t28-/m0/s1
• InChIKey: QLUXHCUAUAQSLF-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651369
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.440484
• LogD (pH = 7.4): 3.714303
• Log P: 3.7197673
• Molar Refractivity: 145.4345 cm^3
• Polarizability: 55.981213 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.27
• LOG S: -5.52
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 9