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

• ChemBase ID: 829101
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: N1(C(=O)C2CC2)C(c2sc(C(=O)Nc3cc4c(cc3)COC4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)COC2)C1CC1
• InChI: InChI=1S/C21H22N2O3S/c24-20(22-16-6-5-14-11-26-12-15(14)10-16)19-8-7-18(27-19)17-2-1-9-23(17)21(25)13-3-4-13/h5-8,10,13,17H,1-4,9,11-12H2,(H,22,24)
• InChIKey: FRISOBULSHVUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)thiophene-2-carboxamide
• Synonyms: 5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-N-(1,3-dihydro-2-benzofuran-5-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.151107
• LogD (pH = 7.4): 3.1510968
• Log P: 3.1511073
• Molar Refractivity: 105.8115 cm^3
• Polarizability: 39.745808 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: 1.16
• LOG S: -2.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4