N-(2-methyl-1-benzofuran-7-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 787621
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: s1c(C(=O)Nc2c3oc(cc3ccc2)C)ccc1C1NCCC1
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H18N2O2S/c1-11-10-12-4-2-5-14(17(12)22-11)20-18(21)16-8-7-15(23-16)13-6-3-9-19-13/h2,4-5,7-8,10,13,19H,3,6,9H2,1H3,(H,20,21)
• InChIKey: WQMAXCMPWKXWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-benzofuran-7-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-benzofuran-7-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2-methyl-1-benzofuran-7-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.706857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34011605
• LogD (pH = 7.4): 1.527192
• Log P: 3.3089674
• Molar Refractivity: 92.7155 cm^3
• Polarizability: 35.910446 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -4.43
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3