2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 835498
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(14-25-22-15-5-1-2-6-16(15)23-25)21-13-18(17-7-3-4-8-20-17)24-9-11-27-12-10-24/h1-8,18H,9-14H2,(H,21,26)
• InChIKey: VXWSATBMZFZBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.892571
• LogD (pH = 7.4): 0.9804282
• Log P: 0.9816729
• Molar Refractivity: 111.1721 cm^3
• Polarizability: 39.88788 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -2.15
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6