N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 650248
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1nc2c(n1CCCNC(=O)CC1NC(=O)c3c1cccc3)cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c25-18(12-16-13-6-1-2-7-14(13)19(26)21-16)20-10-5-11-24-17-9-4-3-8-15(17)22-23-24/h1-4,6-9,16H,5,10-12H2,(H,20,25)(H,21,26)
• InChIKey: SLSSFSHDULCCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3036748
• LogD (pH = 7.4): 1.303679
• Log P: 1.3036791
• Molar Refractivity: 107.9313 cm^3
• Polarizability: 37.718227 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.14
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6