N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide

• ChemBase ID: 609841
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C1CCCCC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C26H33N3O3/c30-25-24(11-5-7-17-28-25)29(26(31)21-8-2-1-3-9-21)18-20-12-14-23(15-13-20)32-19-22-10-4-6-16-27-22/h4,6,10,12-16,21,24H,1-3,5,7-9,11,17-19H2,(H,28,30)/t24-/m0/s1
• InChIKey: LSIZLYPPLAWINT-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6348042
• LogD (pH = 7.4): 3.6425796
• Log P: 3.6426797
• Molar Refractivity: 123.1616 cm^3
• Polarizability: 48.2746 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -5.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7