6-ethyl-N,2-dimethyl-N-(oxan-2-ylmethyl)quinoline-4-carboxamide

• ChemBase ID: 523251
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H26N2O2/c1-4-15-8-9-19-17(12-15)18(11-14(2)21-19)20(23)22(3)13-16-7-5-6-10-24-16/h8-9,11-12,16H,4-7,10,13H2,1-3H3
• InChIKey: GORXVEGTTJMQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N,2-dimethyl-N-(oxan-2-ylmethyl)quinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-N,2-dimethyl-N-(oxan-2-ylmethyl)quinoline-4-carboxamide
• Synonyms: 6-ethyl-N,2-dimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3763885
• LogD (pH = 7.4): 3.3813472
• Log P: 3.3814108
• Molar Refractivity: 95.9405 cm^3
• Polarizability: 38.015675 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.76
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4