3-(4-methyl-1,3-thiazol-5-yl)-N-(2-oxoazepan-3-yl)propanamide

• ChemBase ID: 839350
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: n1c(c(sc1)CCC(=O)NC1C(=O)NCCCC1)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1scnc1C
• InChI: InChI=1S/C13H19N3O2S/c1-9-11(19-8-15-9)5-6-12(17)16-10-4-2-3-7-14-13(10)18/h8,10H,2-7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: FMLAGXWYBWAMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-oxoazepan-3-yl)propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-oxoazepan-3-yl)propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-oxo-3-azepanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3516044
• LogD (pH = 7.4): 0.35192975
• Log P: 0.35193777
• Molar Refractivity: 73.1143 cm^3
• Polarizability: 28.185484 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: -0.6
• LOG S: -2.05
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4