N-[1-(1H-imidazol-1-yl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide

• ChemBase ID: 865071
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)cccc2)Cn1cncc1
• InChI: InChI=1S/C17H19N3OS/c1-3-13(10-20-9-8-18-11-20)19-17(21)16-12(2)14-6-4-5-7-15(14)22-16/h4-9,11,13H,3,10H2,1-2H3,(H,19,21)
• InChIKey: VVKOSIDGSLXJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-3-methyl-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8840075
• LogD (pH = 7.4): 3.3483763
• Log P: 3.415472
• Molar Refractivity: 89.0818 cm^3
• Polarizability: 34.875202 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.17
• LOG S: -5.05
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5