2,7,8-trimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 421156
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c12c(c(C(=O)NCCc3nccs3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2nccs2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H19N3OS/c1-11-4-5-14-15(10-12(2)21-17(14)13(11)3)18(22)20-7-6-16-19-8-9-23-16/h4-5,8-10H,6-7H2,1-3H3,(H,20,22)
• InChIKey: VJMJUEIACDTIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0462952
• LogD (pH = 7.4): 3.05674
• Log P: 3.0568748
• Molar Refractivity: 92.4757 cm^3
• Polarizability: 36.119457 Å^3
• Polar Surface Area: 54.88 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: 3.53
• LOG S: -4.59
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4