N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide

• ChemBase ID: 699764
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cscc1
• InChI: InChI=1S/C18H20N2O3S/c1-23-16-4-2-13(3-5-16)6-8-20-11-15(10-17(20)21)19-18(22)14-7-9-24-12-14/h2-5,7,9,12,15H,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: PPSRGJOHUKQAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• Synonyms: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9271148
• LogD (pH = 7.4): 1.9271148
• Log P: 1.9271148
• Molar Refractivity: 93.0705 cm^3
• Polarizability: 35.490932 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.58
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5