N-(6-hydroxy-6-methylheptan-2-yl)-2,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 500582
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)c1cc(C)nc2c1cccc2C)CCCC(O)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-13-8-6-10-16-17(12-15(3)21-18(13)16)19(23)22-14(2)9-7-11-20(4,5)24/h6,8,10,12,14,24H,7,9,11H2,1-5H3,(H,22,23)
• InChIKey: XGQFVZHUTKOJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-hydroxy-6-methylheptan-2-yl)-2,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(6-hydroxy-6-methylheptan-2-yl)-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-2,8-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2913077
• LogD (pH = 7.4): 3.2954707
• Log P: 3.2955241
• Molar Refractivity: 97.4662 cm^3
• Polarizability: 38.679447 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.7
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6