2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase ID: 459485
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C19H19N5O2/c1-23-17-9-5-2-6-14(17)13(10-19(23)26)11-20-18(25)12-24-21-15-7-3-4-8-16(15)22-24/h2-9,13H,10-12H2,1H3,(H,20,25)
• InChIKey: PERANWJQXXOBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2088557
• LogD (pH = 7.4): 1.2088561
• Log P: 1.2088561
• Molar Refractivity: 107.8405 cm^3
• Polarizability: 37.921837 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.57
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4