N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 629467
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1nc2c(n1CCNC(=O)c1c(c(cc(c1C)C)C)C)cccc2
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-12-11-13(2)15(4)18(14(12)3)19(24)20-9-10-23-17-8-6-5-7-16(17)21-22-23/h5-8,11H,9-10H2,1-4H3,(H,20,24)
• InChIKey: ZSGROVXSWHUOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3546767
• LogD (pH = 7.4): 4.354681
• Log P: 4.354681
• Molar Refractivity: 107.503 cm^3
• Polarizability: 36.947723 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.46
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4