2-(2H-1,2,3-benzotriazol-2-yl)-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)acetamide

• ChemBase ID: 451049
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H25N5O2/c25-18(13-24-21-16-9-5-6-10-17(16)22-24)20-14-11-19(26)23(12-14)15-7-3-1-2-4-8-15/h5-6,9-10,14-15H,1-4,7-8,11-13H2,(H,20,25)
• InChIKey: YPAMSRGNJWAOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8687863
• LogD (pH = 7.4): 1.8687867
• Log P: 1.8687868
• Molar Refractivity: 108.1157 cm^3
• Polarizability: 38.66574 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -3.59
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4