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

• ChemBase ID: 676742
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1(CCN(C(=O)c2sccc2)CCC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCC1(O)CCCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O4S/c1-13-11-15(14(2)25-13)17(22)20-12-19(24)6-4-8-21(9-7-19)18(23)16-5-3-10-26-16/h3,5,10-11,24H,4,6-9,12H2,1-2H3,(H,20,22)
• InChIKey: FTTHKPASIBYWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-{[4-hydroxy-1-(2-thienylcarbonyl)-4-azepanyl]methyl}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3587159
• LogD (pH = 7.4): 1.3587159
• Log P: 1.358716
• Molar Refractivity: 100.9551 cm^3
• Polarizability: 37.52584 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.33
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4