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

• ChemBase ID: 514269
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1nc2c(n1CCCNC(=O)C(N1C(=O)CCC1)C)cccc2
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H21N5O2/c1-12(20-10-4-8-15(20)22)16(23)17-9-5-11-21-14-7-3-2-6-13(14)18-19-21/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,23)
• InChIKey: VRHCRAYEYHVBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4209366
• LogD (pH = 7.4): 0.42094076
• Log P: 0.42094082
• Molar Refractivity: 96.6225 cm^3
• Polarizability: 33.876015 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.08
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6