3-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-4-propoxybenzamide

• ChemBase ID: 767005
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)c1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C18H25ClN2O3/c1-4-9-24-16-7-5-13(10-15(16)19)18(23)21(12(2)3)11-14-6-8-17(22)20-14/h5,7,10,12,14H,4,6,8-9,11H2,1-3H3,(H,20,22)
• InChIKey: HGEFYHZJNFYXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-4-propoxybenzamide
• IUPAC Traditional name: 3-chloro-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-4-propoxybenzamide
• Synonyms: 3-chloro-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-4-propoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6789577
• LogD (pH = 7.4): 2.6789572
• Log P: 2.6789577
• Molar Refractivity: 94.5969 cm^3
• Polarizability: 36.492702 Å^3
• Polar Surface Area: 58.64 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: 2.81
• LOG S: -4.17
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7