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

• ChemBase ID: 535116
• Molecular Formular: C29H30F3N3O3
• Molecular Mass: 525.5620096
• Monoisotopic Mass: 525.2239265
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccc1C(F)(F)F)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C29H30F3N3O3/c30-29(31,32)25-10-2-1-9-24(25)28(37)35(26-11-3-4-17-34-27(26)36)20-22-12-14-23(15-13-22)38-18-6-8-21-7-5-16-33-19-21/h1-2,5,7,9-10,12-16,19,26H,3-4,6,8,11,17-18,20H2,(H,34,36)/t26-/m0/s1
• InChIKey: HAALBMWWJBTLFJ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.633675
• LogD (pH = 7.4): 4.9074907
• Log P: 4.912958
• Molar Refractivity: 138.4818 cm^3
• Polarizability: 51.942898 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.05
• LOG S: -6.06
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9