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

• ChemBase ID: 613405
• Molecular Formular: C17H23N3O2S2
• Molecular Mass: 365.51342
• Monoisotopic Mass: 365.12316899
• SMILES: n1c(csc1C)CN1CCC(CNC(=O)c2sccc2)(O)CCC1
• Canonical SMILES: Cc1scc(n1)CN1CCCC(CC1)(O)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H23N3O2S2/c1-13-19-14(11-24-13)10-20-7-3-5-17(22,6-8-20)12-18-16(21)15-4-2-9-23-15/h2,4,9,11,22H,3,5-8,10,12H2,1H3,(H,18,21)
• InChIKey: ZHJPNCIPIXJNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57743883
• LogD (pH = 7.4): 1.020571
• Log P: 1.3260815
• Molar Refractivity: 96.9401 cm^3
• Polarizability: 37.15676 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: 0.86
• LOG S: -2.6
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5