8-methoxy-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 716372
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc(cs1)CNC(=O)C1c2c(NC(=O)C1)c(OC)ccc2)N1CCCC1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c1-26-15-6-4-5-13-14(9-16(24)22-17(13)15)18(25)20-10-12-11-27-19(21-12)23-7-2-3-8-23/h4-6,11,14H,2-3,7-10H2,1H3,(H,20,25)(H,22,24)
• InChIKey: FMMCWJCFOOQIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 8-methoxy-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 8-methoxy-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.189451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.660876
• LogD (pH = 7.4): 1.6612432
• Log P: 1.6612546
• Molar Refractivity: 104.3496 cm^3
• Polarizability: 38.925297 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -3.23
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5