1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 845698
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)CC(=O)Nc2c(OCC)cccc2)CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)CC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C18H25N3O4/c1-3-19-18(24)13-9-10-21(12-13)17(23)11-16(22)20-14-7-5-6-8-15(14)25-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: ISKBRYUZKVDFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-{3-[(2-ethoxyphenyl)amino]-3-oxopropanoyl}-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5007216
• LogD (pH = 7.4): 0.5007145
• Log P: 0.5007217
• Molar Refractivity: 95.1869 cm^3
• Polarizability: 36.027004 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.24
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7