N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 499564
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-11(2)17-19-13(10-24-17)9-21(3)18(23)14-8-12-6-4-5-7-15(12)20-16(14)22/h8,10-11H,4-7,9H2,1-3H3,(H,20,22)
• InChIKey: YJWHYGQPSWZMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0240426
• LogD (pH = 7.4): 2.0245256
• Log P: 2.0246382
• Molar Refractivity: 96.1 cm^3
• Polarizability: 36.140266 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.35
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4