1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 495839
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: N1(C(=O)CC(C(=O)N(Cc2sccc2)CCOC)C1)c1ccc(cc1)O
• Canonical SMILES: COCCN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)O)Cc1cccs1
• InChI: InChI=1S/C19H22N2O4S/c1-25-9-8-20(13-17-3-2-10-26-17)19(24)14-11-18(23)21(12-14)15-4-6-16(22)7-5-15/h2-7,10,14,22H,8-9,11-13H2,1H3
• InChIKey: AQIYEQCMNLIYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(2-thienylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.410061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6078472
• LogD (pH = 7.4): 1.6037024
• Log P: 1.6079004
• Molar Refractivity: 99.1606 cm^3
• Polarizability: 38.16331 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.59
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7