N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 828198
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(ncs1)C)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CCc1scnc1C
• InChI: InChI=1S/C18H27N3O2S/c1-13-16(24-12-19-13)8-9-17(22)20-14-10-18(23)21(11-14)15-6-4-2-3-5-7-15/h12,14-15H,2-11H2,1H3,(H,20,22)
• InChIKey: FTRMEKSSFXHGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8820521
• LogD (pH = 7.4): 1.8823813
• Log P: 1.8823855
• Molar Refractivity: 94.1395 cm^3
• Polarizability: 36.631 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.72
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5