2-[(1-cyclohexanecarbonylpyrrolidin-2-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 514615
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCC(=O)Nc2nccs2)CCC1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C17H24N4O3S/c22-14(20-17-18-8-10-25-17)11-19-15(23)13-7-4-9-21(13)16(24)12-5-2-1-3-6-12/h8,10,12-13H,1-7,9,11H2,(H,19,23)(H,18,20,22)
• InChIKey: OXAMBGDSXZXCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclohexanecarbonylpyrrolidin-2-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(1-cyclohexanecarbonylpyrrolidin-2-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6026125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2983596
• LogD (pH = 7.4): 1.2981062
• Log P: 1.2983645
• Molar Refractivity: 94.5949 cm^3
• Polarizability: 36.151993 Å^3
• Polar Surface Area: 91.4 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: 1.6
• LOG S: -3.22
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5