3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 702125
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: COc1cc(sc1C(=O)NCCN1CCC(C1)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-12-17(23-2)18(24-14)19(22)20-9-11-21-10-8-16(13-21)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,20,22)
• InChIKey: KGNZCIIWIPBLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 3-methoxy-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86144054
• LogD (pH = 7.4): 2.629958
• Log P: 3.371852
• Molar Refractivity: 98.5692 cm^3
• Polarizability: 37.465332 Å^3
• Polar Surface Area: 41.57 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: 2.63
• LOG S: -3.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6