N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 530271
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1sc(nc1C)C)C1CCCCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-12-16(24-13(2)19-12)10-17(22)20-14-9-18(23)21(11-14)15-7-5-3-4-6-8-15/h14-15H,3-11H2,1-2H3,(H,20,22)
• InChIKey: XVUYRRVNSIHMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3656645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.559001
• LogD (pH = 7.4): 1.5608578
• Log P: 1.5608815
• Molar Refractivity: 93.8252 cm^3
• Polarizability: 36.551453 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4