N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 618212
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1nc2c(n1CCCNC(=O)c1ccc(N3C(=O)CCC3)cc1)cccc2
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c26-19-7-3-13-24(19)16-10-8-15(9-11-16)20(27)21-12-4-14-25-18-6-2-1-5-17(18)22-23-25/h1-2,5-6,8-11H,3-4,7,12-14H2,(H,21,27)
• InChIKey: PVERLHMFWDIVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6897302
• LogD (pH = 7.4): 1.6897346
• Log P: 1.6897346
• Molar Refractivity: 113.0778 cm^3
• Polarizability: 39.550194 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: 1.83
• LOG S: -3.41
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6