5-{1-[3-(2-methylphenoxy)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 830833
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCOc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCOc1ccccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-13-5-2-3-7-15(13)24-12-10-18(22)21-11-4-6-14(21)16-8-9-17(25-16)19(20)23/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,20,23)
• InChIKey: PXENXJLZVPMMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(2-methylphenoxy)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[3-(2-methylphenoxy)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[3-(2-methylphenoxy)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7704003
• LogD (pH = 7.4): 2.7704005
• Log P: 2.7704003
• Molar Refractivity: 97.5382 cm^3
• Polarizability: 37.25915 Å^3
• Polar Surface Area: 72.63 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: 2.27
• LOG S: -3.75
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6