N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-methylpyrrolidine-1-carboxamide

• ChemBase ID: 394471
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N1C(CCC1)C)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCC1C
• InChI: InChI=1S/C17H25N3O3/c1-12-11-14(16(21)18-8-10-23-3)6-7-15(12)19-17(22)20-9-4-5-13(20)2/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: YNERPPUJAGCORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-methylpyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-methylpyrrolidine-1-carboxamide
• Synonyms: N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-2-methylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.930278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6878973
• LogD (pH = 7.4): 1.6878963
• Log P: 1.6878976
• Molar Refractivity: 91.4107 cm^3
• Polarizability: 33.812885 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.71
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5