7-hydroxy-6-methyl-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 605320
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1nc2c(n1C)ccc(C1c3c(NC(=O)C1)cc(c(c3)C)O)c2
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C17H16N4O2/c1-9-5-12-11(7-17(23)18-13(12)8-16(9)22)10-3-4-15-14(6-10)19-20-21(15)2/h3-6,8,11,22H,7H2,1-2H3,(H,18,23)
• InChIKey: SMFLQADFNYTKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methyl-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-6-methyl-4-(1-methyl-1,2,3-benzotriazol-5-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-6-methyl-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.535423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5989668
• LogD (pH = 7.4): 2.5958607
• Log P: 2.5990105
• Molar Refractivity: 99.0677 cm^3
• Polarizability: 33.477184 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.78
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1