4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 492865
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OCc3ncccc3)cc2)nonc1C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nonc1C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C23H25N5O4/c1-16-21(27-32-26-16)23(30)28(20-7-3-5-13-25-22(20)29)14-17-8-10-19(11-9-17)31-15-18-6-2-4-12-24-18/h2,4,6,8-12,20H,3,5,7,13-15H2,1H3,(H,25,29)/t20-/m0/s1
• InChIKey: SVUWLDWGNUMBSU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4815431
• LogD (pH = 7.4): 1.489317
• Log P: 1.4894177
• Molar Refractivity: 117.22 cm^3
• Polarizability: 44.275826 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.57
• LOG S: -3.52
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7