N-(1,4-dioxan-2-ylmethyl)quinoline-3-carboxamide

• ChemBase ID: 865718
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(C(=O)NCC2OCCOC2)cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NCC1COCCO1
• InChI: InChI=1S/C15H16N2O3/c18-15(17-9-13-10-19-5-6-20-13)12-7-11-3-1-2-4-14(11)16-8-12/h1-4,7-8,13H,5-6,9-10H2,(H,17,18)
• InChIKey: FYBCBWBGLOSULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)quinoline-3-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)quinoline-3-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9981241
• LogD (pH = 7.4): 0.99949044
• Log P: 0.99950796
• Molar Refractivity: 73.7426 cm^3
• Polarizability: 29.637682 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -1.91
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3