N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase ID: 786603
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: C(=O)(C(COC)(C)C)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCC(C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1)(C)C
• InChI: InChI=1S/C18H27ClN2O2/c1-18(2,13-23-3)17(22)20-12-16(21-10-4-5-11-21)14-6-8-15(19)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,22)
• InChIKey: ZJIYYHCSPHVPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methoxy-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1806056
• LogD (pH = 7.4): 2.8162699
• Log P: 3.1680064
• Molar Refractivity: 94.2386 cm^3
• Polarizability: 36.98377 Å^3
• Polar Surface Area: 41.57 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: 2.36
• LOG S: -3.69
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7