6-methoxy-2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 732793
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: n1c2c(sc1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)CCCC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N3O3S/c1-25-11-6-7-14-12(8-11)13(9-17(23)21-14)19(24)20-10-18-22-15-4-2-3-5-16(15)26-18/h6-8,13H,2-5,9-10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: CFSOCAUEBIXVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.045002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9130563
• LogD (pH = 7.4): 1.9134614
• Log P: 1.9134675
• Molar Refractivity: 99.7524 cm^3
• Polarizability: 37.617935 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.98
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4