N-(1,3-dihydro-2-benzofuran-5-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 420820
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: N1(C(c2sc(C(=O)Nc3cc4c(cc3)COC4)cc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C20H22N2O3S/c1-2-19(23)22-9-3-4-16(22)17-7-8-18(26-17)20(24)21-15-6-5-13-11-25-12-14(13)10-15/h5-8,10,16H,2-4,9,11-12H2,1H3,(H,21,24)
• InChIKey: LRWLDXGJVJYQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-5-(1-propionyl-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9994545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0718467
• LogD (pH = 7.4): 3.0718365
• Log P: 3.071847
• Molar Refractivity: 103.0392 cm^3
• Polarizability: 38.630444 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -3.04
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4