N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 550745
• Molecular Formular: C30H32F3N3O4
• Molecular Mass: 555.5879896
• Monoisotopic Mass: 555.23449118
• SMILES: N(C(=O)Cc1cc(C(F)(F)F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN([C@H]1CCCCNC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H32F3N3O4/c1-39-27-18-22(11-12-26(27)40-16-13-24-9-2-4-14-34-24)20-36(25-10-3-5-15-35-29(25)38)28(37)19-21-7-6-8-23(17-21)30(31,32)33/h2,4,6-9,11-12,14,17-18,25H,3,5,10,13,15-16,19-20H2,1H3,(H,35,38)/t25-/m0/s1
• InChIKey: POLYXXRZKJUSKZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-[3-(trifluoromethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.551336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1327596
• LogD (pH = 7.4): 4.317695
• Log P: 4.3207073
• Molar Refractivity: 143.8176 cm^3
• Polarizability: 54.696404 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -5.72
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9