N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 455488
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c12nc(sc1CCCC2NC(=O)c1c2c([nH]c(=O)c1)cccc2)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-10-19-17-14(7-4-8-15(17)24-10)21-18(23)12-9-16(22)20-13-6-3-2-5-11(12)13/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,20,22)(H,21,23)
• InChIKey: WBFNLQKPUIWDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.085138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3634982
• LogD (pH = 7.4): 2.3661523
• Log P: 2.366187
• Molar Refractivity: 93.9318 cm^3
• Polarizability: 34.899265 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.19
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2