N-(3-ethoxy-2-hydroxypropyl)-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 401153
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c12c(c(C(=O)NCC(O)COCC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CCOCC(CNC(=O)c1cc(C)nc2c1ccc(c2C)C)O
• InChI: InChI=1S/C18H24N2O3/c1-5-23-10-14(21)9-19-18(22)16-8-12(3)20-17-13(4)11(2)6-7-15(16)17/h6-8,14,21H,5,9-10H2,1-4H3,(H,19,22)
• InChIKey: VSMBDHUUMSDUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxy-2-hydroxypropyl)-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(3-ethoxy-2-hydroxypropyl)-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-(3-ethoxy-2-hydroxypropyl)-2,7,8-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0328248
• LogD (pH = 7.4): 2.0427985
• Log P: 2.0429273
• Molar Refractivity: 90.3829 cm^3
• Polarizability: 35.58742 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.82
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6