2-(azepan-1-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

• ChemBase ID: 716398
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: c1(NC(=O)CNC(=O)CN2CCCCCC2)nccs1
• Canonical SMILES: O=C(CN1CCCCCC1)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H20N4O2S/c18-11(16-13-14-5-8-20-13)9-15-12(19)10-17-6-3-1-2-4-7-17/h5,8H,1-4,6-7,9-10H2,(H,15,19)(H,14,16,18)
• InChIKey: AXSZQGKBKSHEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• Synonyms: 2-azepan-1-yl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.604084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5378236
• LogD (pH = 7.4): 0.1647332
• Log P: 0.635149
• Molar Refractivity: 78.5782 cm^3
• Polarizability: 29.795464 Å^3
• Polar Surface Area: 74.33 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: 1.74
• LOG S: -2.84
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5