N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(morpholin-3-yl)acetamide

• ChemBase ID: 453384
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: n1nc2c(n1CCCNC(=O)CC1NCCOC1)cccc2
• Canonical SMILES: O=C(CC1COCCN1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H21N5O2/c21-15(10-12-11-22-9-7-16-12)17-6-3-8-20-14-5-2-1-4-13(14)18-19-20/h1-2,4-5,12,16H,3,6-11H2,(H,17,21)
• InChIKey: OKGKVHCCUYEEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.195434
• LogD (pH = 7.4): -0.47886235
• Log P: 0.09351068
• Molar Refractivity: 93.1115 cm^3
• Polarizability: 33.041084 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.15
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6