3-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 689915
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(Cc1cc2ccccc2[nH]c1=O)Cc1nccs1
• InChI: InChI=1S/C17H19N3O2S/c1-22-8-7-20(12-16-18-6-9-23-16)11-14-10-13-4-2-3-5-15(13)19-17(14)21/h2-6,9-10H,7-8,11-12H2,1H3,(H,19,21)
• InChIKey: BJFZNCHSNCJHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9140252
• LogD (pH = 7.4): 1.7921419
• Log P: 1.8301251
• Molar Refractivity: 93.3293 cm^3
• Polarizability: 34.950787 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.59
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7