N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)azepan-4-yl]methyl}benzamide

• ChemBase ID: 706464
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1c(scc1)CN1CCC(CNC(=O)c2ccccc2)(O)CCC1
• Canonical SMILES: O=C(c1ccccc1)NCC1(O)CCCN(CC1)Cc1nccs1
• InChI: InChI=1S/C18H23N3O2S/c22-17(15-5-2-1-3-6-15)20-14-18(23)7-4-10-21(11-8-18)13-16-19-9-12-24-16/h1-3,5-6,9,12,23H,4,7-8,10-11,13-14H2,(H,20,22)
• InChIKey: NPDJVTSRGHAMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)azepan-4-yl]methyl}benzamide
• IUPAC Traditional name: N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)azepan-4-yl]methyl}benzamide
• Synonyms: N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)-4-azepanyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5749185
• LogD (pH = 7.4): 1.0001593
• Log P: 1.2818301
• Molar Refractivity: 95.4587 cm^3
• Polarizability: 36.688393 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.2
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5