3-(2-oxoazepan-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 455687
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: n1c(csc1CCNC(=O)CCN1C(=O)CCCCC1)c1ccccc1
• Canonical SMILES: O=C(CCN1CCCCCC1=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-18(11-14-23-13-6-2-5-9-20(23)25)21-12-10-19-22-17(15-26-19)16-7-3-1-4-8-16/h1,3-4,7-8,15H,2,5-6,9-14H2,(H,21,24)
• InChIKey: ZQKGXNXTORJWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoazepan-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-oxoazepan-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(2-oxoazepan-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.391418
• LogD (pH = 7.4): 2.391454
• Log P: 2.3914545
• Molar Refractivity: 102.4711 cm^3
• Polarizability: 40.9922 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.23
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7