N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 785153
• Molecular Formular: C15H18N6O3
• Molecular Mass: 330.34182
• Monoisotopic Mass: 330.14403847
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H18N6O3/c22-13(7-6-11-14(23)18-15(24)17-11)16-8-3-9-21-12-5-2-1-4-10(12)19-20-21/h1-2,4-5,11H,3,6-9H2,(H,16,22)(H2,17,18,23,24)
• InChIKey: OWGPNXSHOSXZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637591
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.50451595
• LogD (pH = 7.4): -0.5069576
• Log P: -0.5044804
• Molar Refractivity: 95.2198 cm^3
• Polarizability: 33.28968 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.92
• LOG S: -2.13
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7