5-(1-acetylpyrrolidin-2-yl)-N-(2H-1,3-benzodioxol-5-yl)thiophene-2-carboxamide

• ChemBase ID: 490932
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: N1(C(c2sc(C(=O)Nc3cc4c(OCO4)cc3)cc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O4S/c1-11(21)20-8-2-3-13(20)16-6-7-17(25-16)18(22)19-12-4-5-14-15(9-12)24-10-23-14/h4-7,9,13H,2-3,8,10H2,1H3,(H,19,22)
• InChIKey: MHWYTPLQCKHHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-acetylpyrrolidin-2-yl)-N-(2H-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-acetylpyrrolidin-2-yl)-N-(2H-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
• Synonyms: 5-(1-acetyl-2-pyrrolidinyl)-N-1,3-benzodioxol-5-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.766113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3675404
• LogD (pH = 7.4): 2.3675227
• Log P: 2.3675406
• Molar Refractivity: 94.0575 cm^3
• Polarizability: 35.663647 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.54
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3