5-acetyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-3-carboxamide

• ChemBase ID: 759923
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O3S/c1-14(23)18-10-16(13-26-18)20(25)21-17-11-19(24)22(12-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,13,17H,5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: NDDGVYYRLKXEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2194417
• LogD (pH = 7.4): 2.2194417
• Log P: 2.2194417
• Molar Refractivity: 101.3952 cm^3
• Polarizability: 38.561684 Å^3
• Polar Surface Area: 66.48 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: 3.22
• LOG S: -4.23
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7