N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

• ChemBase ID: 361508
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCCCn1nnc2c1cccc2)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCCn1nnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-34-16-8-14-29-23(32)18-25(24(29)33,19-9-3-2-4-10-19)17-22(31)26-13-7-15-30-21-12-6-5-11-20(21)27-28-30/h2-6,9-12H,7-8,13-18H2,1H3,(H,26,31)
• InChIKey: MFPJNLAKUFEOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3304424
• LogD (pH = 7.4): 1.3304466
• Log P: 1.3304467
• Molar Refractivity: 137.4133 cm^3
• Polarizability: 49.75941 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.08
• LOG S: -5.93
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 10