N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 677959
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1nc2c(n1CCCNC(=O)CCC1(NC(=O)CC1)Cc1ccccc1)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c29-21(24-15-6-16-28-20-10-5-4-9-19(20)26-27-28)11-13-23(14-12-22(30)25-23)17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,24,29)(H,25,30)
• InChIKey: VPHAGJCMKSWPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2-benzyl-5-oxo-2-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1508403
• LogD (pH = 7.4): 2.1508443
• Log P: 2.1508446
• Molar Refractivity: 125.6137 cm^3
• Polarizability: 45.309517 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.44
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9