N-({4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]azepan-4-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 748466
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: C(=O)(N1CCC(CNC(=O)c2sccc2)(O)CCC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)c1cccs1)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O4S/c1-13-10-14(25-20-13)11-16(22)21-7-3-5-18(24,6-8-21)12-19-17(23)15-4-2-9-26-15/h2,4,9-10,24H,3,5-8,11-12H2,1H3,(H,19,23)
• InChIKey: PFOMZBFUGKSWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]azepan-4-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]azepan-4-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({4-hydroxy-1-[(3-methyl-5-isoxazolyl)acetyl]-4-azepanyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21542507
• LogD (pH = 7.4): 0.21542972
• Log P: 0.2154299
• Molar Refractivity: 98.1047 cm^3
• Polarizability: 36.95784 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.38
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5