N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2,4-difluorophenoxy)acetamide

• ChemBase ID: 494942
• Molecular Formular: C17H16F2N4O2
• Molecular Mass: 346.3313464
• Monoisotopic Mass: 346.12413221
• SMILES: n1nc2c(n1CCCNC(=O)COc1c(cc(cc1)F)F)cccc2
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H16F2N4O2/c18-12-6-7-16(13(19)10-12)25-11-17(24)20-8-3-9-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-7,10H,3,8-9,11H2,(H,20,24)
• InChIKey: ZQUNZMLJWDYSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2,4-difluorophenoxy)acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(2,4-difluorophenoxy)acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2,4-difluorophenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3090842
• LogD (pH = 7.4): 2.309088
• Log P: 2.3090882
• Molar Refractivity: 97.928 cm^3
• Polarizability: 33.832397 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.01
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7