N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 391009
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1nc2c(n1CCCNC(=O)c1sc(cc1)C1OCCC1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H20N4O2S/c23-18(17-9-8-16(25-17)15-7-3-12-24-15)19-10-4-11-22-14-6-2-1-5-13(14)20-21-22/h1-2,5-6,8-9,15H,3-4,7,10-12H2,(H,19,23)
• InChIKey: HUXJJFLMTNFTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8887005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7476132
• LogD (pH = 7.4): 2.747617
• Log P: 2.7476172
• Molar Refractivity: 107.6559 cm^3
• Polarizability: 37.72217 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6