N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(thiophen-2-yl)propyl]amino}acetamide

• ChemBase ID: 539475
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NCC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-2-11(14-8-5-9-22-14)17-10-15(21)20-16-18-12-6-3-4-7-13(12)19-16/h3-9,11,17H,2,10H2,1H3,(H2,18,19,20,21)
• InChIKey: NREDNFCKDBNYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(thiophen-2-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(thiophen-2-yl)propyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[1-(2-thienyl)propyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.577241
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.81970674
• LogD (pH = 7.4): 2.5471644
• Log P: 3.1094234
• Molar Refractivity: 87.8844 cm^3
• Polarizability: 34.823376 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.21
• LOG S: -4.23
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6