2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 414372
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O2S/c21-16-13(8-4-5-9-18-16)20-17(22)14-11-23-15(19-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,18,21)(H,20,22)
• InChIKey: IIHOVIPHZNMHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(2-oxo-3-azepanyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3595495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0066478
• LogD (pH = 7.4): 2.0066485
• Log P: 2.006649
• Molar Refractivity: 88.7229 cm^3
• Polarizability: 33.86072 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -2.01
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4