N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide

• ChemBase ID: 331938
• Molecular Formular: C25H27N3O3S
• Molecular Mass: 449.56518
• Monoisotopic Mass: 449.17731274
• SMILES: N(C(=O)c1ncccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccn1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C25H27N3O3S/c29-24-23(9-2-4-13-27-24)28(25(30)22-8-1-3-12-26-22)17-20-6-5-7-21(16-20)31-14-10-19-11-15-32-18-19/h1,3,5-8,11-12,15-16,18,23H,2,4,9-10,13-14,17H2,(H,27,29)/t23-/m0/s1
• InChIKey: LQGADOVBWFHXJU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.756819
• LogD (pH = 7.4): 3.756833
• Log P: 3.7568336
• Molar Refractivity: 124.6409 cm^3
• Polarizability: 47.758984 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -4.95
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8